基础信息
化学式
Ba9Ge23O57
MP-ID
mp-729893
元素数
3
位点数
178
密度
5.3169
g/cm³
体积
2,385.22
ų
晶胞参数 a
11.8818
Å
晶胞参数 b
11.8818
Å
晶胞参数 c
19.5065
Å
α 角
90.00
°
β 角
90.00
°
γ 角
119.99
°
空间群
P6_3cm
点群
6mm
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
No
堆积分数
0.7405
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 8.59 | 10.2913 | 1.1 | (1,0,-1,0) |
| 9.07 | 9.7533 | 5.5 | (0,0,0,2) |
| 12.50 | 7.0792 | 1.2 | (1,0,-1,2) |
| 14.91 | 5.9409 | 1.1 | (2,-1,-1,0) |
| 15.59 | 5.6842 | 1.2 | (1,1,-2,1) |
| 15.59 | 5.6832 | 2.4 | (2,-1,-1,1) |
| 17.23 | 5.1456 | 3.6 | (2,0,-2,0) |
| 17.24 | 5.1446 | 1.8 | (2,-2,0,0) |
| 18.19 | 4.8766 | 2.2 | (0,0,0,4) |
| 20.15 | 4.4069 | 1.1 | (1,0,-1,4) |
| 20.25 | 4.3863 | 2.1 | (1,1,-2,3) |
| 20.25 | 4.3859 | 4.2 | (2,-1,-1,3) |
| 23.32 | 3.8148 | 1.0 | (2,1,-3,1) |
| 23.32 | 3.8143 | 1.0 | (3,-1,-2,1) |
| 23.32 | 3.8140 | 1.0 | (3,-2,-1,1) |
| 25.16 | 3.5396 | 4.3 | (2,0,-2,4) |
| 25.16 | 3.5393 | 2.1 | (2,-2,0,4) |
| 25.97 | 3.4304 | 24.4 | (3,0,-3,0) |
| 25.98 | 3.4298 | 12.2 | (3,-3,0,0) |
| 26.70 | 3.3382 | 2.6 | (2,1,-3,3) |
| 26.71 | 3.3378 | 2.6 | (3,-1,-2,3) |
| 26.71 | 3.3376 | 2.6 | (3,-2,-1,3) |
| 27.35 | 3.2612 | 50.1 | (1,1,-2,5) |
| 27.35 | 3.2610 | 100.0 | (2,-1,-1,5) |
能量属性
形成能/原子
-2.32989
eV/atom
能量/原子
-6.88758
eV/atom
凸包距离
0.0547
eV/atom
未修正能量
-6.4476
eV/atom
体积/原子
13.40
ų
c/a 比
1.6417
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
Yes
总磁矩
7.9917
μB
磁有序
FM
磁性位点数
12
磁化强度/体积
0.003350
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
O · 0.640
元素家族
Metalloid-Nonmetal
溶质分数
0.360
间隙分数
0.000
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.8668
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.2064
J/mol·K
Ω 参数
0.0000
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
53.712%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.8901
越小混合越稳定
VEC
3.798
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.000
kJ/mol 且负值为放热混合
熵归一化
0.7890
固溶体倾向
0
相趋势
IM
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-729893
参考引用
The crystal structure and related material properties of Ba9Ge23O57 were obtained from the Materials Project database (MP-ID: mp-729893, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_Ba9Ge23O57
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.88176730
_cell_length_b 11.88176730
_cell_length_c 19.50650700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.98703303
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba9Ge23O57
_chemical_formula_sum 'Ba18 Ge46 O114'
_cell_volume 2385.22282558
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00023300 0.67722800 0.23769000 1.0
Ba Ba1 1 0.32269300 0.32269300 0.23771100 1.0
Ba Ba2 1 0.67722800 0.00023300 0.23769000 1.0
Ba Ba3 1 0.99976700 0.32277200 0.73769000 1.0
Ba Ba4 1 0.67730700 0.67730700 0.73771100 1.0
Ba Ba5 1 0.32277200 0.99976700 0.73769000 1.0
Ba Ba6 1 0.00002500 0.68521800 0.44786300 1.0
Ba Ba7 1 0.31478000 0.31478000 0.44787300 1.0
Ba Ba8 1 0.68521800 0.00002500 0.44786300 1.0
Ba Ba9 1 0.99997500 0.31478200 0.94786300 1.0
Ba Ba10 1 0.68522000 0.68522000 0.94787300 1.0
Ba Ba11 1 0.31478200 0.99997500 0.94786300 1.0
Ba Ba12 1 0.99998000 0.69507000 0.02967600 1.0
Ba Ba13 1 0.30498300 0.30498300 0.02974000 1.0
Ba Ba14 1 0.69507000 0.99998000 0.02967600 1.0
Ba Ba15 1 0.00002000 0.30493000 0.52967600 1.0
Ba Ba16 1 0.69501700 0.69501700 0.52974000 1.0
Ba Ba17 1 0.30493000 0.00002000 0.52967600 1.0
Ge Ge18 1 0.00006500 0.00006500 0.50211800 1.0
Ge Ge19 1 0.99993500 0.99993500 0.00211800 1.0
Ge Ge20 1 0.33334400 0.66666800 0.22748000 1.0
Ge Ge21 1 0.66666800 0.33334400 0.22748000 1.0
Ge Ge22 1 0.66665600 0.33333200 0.72748000 1.0
Ge Ge23 1 0.33333200 0.66665600 0.72748000 1.0
Ge Ge24 1 0.33332700 0.66664700 0.47682700 1.0
Ge Ge25 1 0.66664700 0.33332700 0.47682700 1.0
Ge Ge26 1 0.66667300 0.33335300 0.97682700 1.0
Ge Ge27 1 0.33335300 0.66667300 0.97682700 1.0
Ge Ge28 1 0.99997000 0.83728900 0.64696100 1.0
Ge Ge29 1 0.16270900 0.16270900 0.64696200 1.0
Ge Ge30 1 0.83728900 0.99997000 0.64696100 1.0
Ge Ge31 1 0.00003000 0.16271100 0.14696100 1.0
Ge Ge32 1 0.83729100 0.83729100 0.14696200 1.0
Ge Ge33 1 0.16271100 0.00003000 0.14696100 1.0
Ge Ge34 1 0.00009200 0.83339300 0.85535700 1.0
Ge Ge35 1 0.16665800 0.16665800 0.85561300 1.0
Ge Ge36 1 0.83339300 0.00009200 0.85535700 1.0
Ge Ge37 1 0.99990800 0.16660700 0.35535700 1.0
Ge Ge38 1 0.83334200 0.83334200 0.35561300 1.0
Ge Ge39 1 0.16660700 0.99990800 0.35535700 1.0
Ge Ge40 1 0.15167000 0.66253100 0.84979700 1.0
Ge Ge41 1 0.33745600 0.48910300 0.84979700 1.0
Ge Ge42 1 0.51093700 0.84835300 0.84980500 1.0
Ge Ge43 1 0.66253100 0.15167000 0.84979700 1.0
Ge Ge44 1 0.48910300 0.33745600 0.84979700 1.0
Ge Ge45 1 0.84835300 0.51093700 0.84980500 1.0
Ge Ge46 1 0.84833000 0.33746900 0.34979700 1.0
Ge Ge47 1 0.66254400 0.51089700 0.34979700 1.0
Ge Ge48 1 0.48906300 0.15164700 0.34980500 1.0
Ge Ge49 1 0.33746900 0.84833000 0.34979700 1.0
Ge Ge50 1 0.51089700 0.66254400 0.34979700 1.0
Ge Ge51 1 0.15164700 0.48906300 0.34980500 1.0
Ge Ge52 1 0.15479900 0.66972900 0.60873400 1.0
Ge Ge53 1 0.33023100 0.48504800 0.60873800 1.0
Ge Ge54 1 0.51495600 0.84519300 0.60874500 1.0
Ge Ge55 1 0.66972900 0.15479900 0.60873400 1.0
Ge Ge56 1 0.48504800 0.33023100 0.60873800 1.0
Ge Ge57 1 0.84519300 0.51495600 0.60874500 1.0
Ge Ge58 1 0.84520100 0.33027100 0.10873400 1.0
Ge Ge59 1 0.66976900 0.51495200 0.10873800 1.0
Ge Ge60 1 0.48504400 0.15480700 0.10874500 1.0
Ge Ge61 1 0.33027100 0.84520100 0.10873400 1.0
Ge Ge62 1 0.51495200 0.66976900 0.10873800 1.0
Ge Ge63 1 0.15480700 0.48504400 0.10874500 1.0
O O64 1 0.99999400 0.86827800 0.94897800 1.0
O O65 1 0.13185800 0.13185800 0.94929500 1.0
O O66 1 0.86827800 0.99999400 0.94897800 1.0
O O67 1 0.00000600 0.13172200 0.44897800 1.0
O O68 1 0.86814200 0.86814200 0.44929500 1.0
O O69 1 0.13172200 0.00000600 0.44897800 1.0
O O70 1 0.99999500 0.86505100 0.16895400 1.0
O O71 1 0.13486000 0.13486000 0.16901100 1.0
O O72 1 0.86505100 0.99999500 0.16895400 1.0
O O73 1 0.00000500 0.13494900 0.66895400 1.0
O O74 1 0.86514000 0.86514000 0.66901100 1.0
O O75 1 0.13494900 0.00000500 0.66895400 1.0
O O76 1 0.00001000 0.85918500 0.55231500 1.0
O O77 1 0.14077700 0.14077700 0.55228700 1.0
O O78 1 0.85918500 0.00001000 0.55231500 1.0
O O79 1 0.99999000 0.14081500 0.05231500 1.0
O O80 1 0.85922300 0.85922300 0.05228700 1.0
O O81 1 0.14081500 0.99999000 0.05231500 1.0
O O82 1 0.99975400 0.85498000 0.33779400 1.0
O O83 1 0.14497400 0.14497400 0.33767100 1.0
O O84 1 0.85498000 0.99975400 0.33779400 1.0
O O85 1 0.00024600 0.14502000 0.83779400 1.0
O O86 1 0.85502600 0.85502600 0.83767100 1.0
O O87 1 0.14502000 0.00024600 0.83779400 1.0
O O88 1 0.13949400 0.79923500 0.64218400 1.0
O O89 1 0.20068200 0.34023800 0.64215500 1.0
O O90 1 0.65979200 0.86048800 0.64213800 1.0
O O91 1 0.79923500 0.13949400 0.64218400 1.0
O O92 1 0.34023800 0.20068200 0.64215500 1.0
O O93 1 0.86048800 0.65979200 0.64213800 1.0
O O94 1 0.86050600 0.20076500 0.14218400 1.0
O O95 1 0.79931800 0.65976200 0.14215500 1.0
O O96 1 0.34020800 0.13951200 0.14213800 1.0
O O97 1 0.20076500 0.86050600 0.14218400 1.0
O O98 1 0.65976200 0.79931800 0.14215500 1.0
O O99 1 0.13951200 0.34020800 0.14213800 1.0
O O100 1 0.25280300 0.73591900 0.28383300 1.0
O O101 1 0.26412400 0.51692900 0.28384300 1.0
O O102 1 0.48309400 0.74721600 0.28385400 1.0
O O103 1 0.73591900 0.25280300 0.28383300 1.0
O O104 1 0.51692900 0.26412400 0.28384300 1.0
O O105 1 0.74721600 0.48309400 0.28385400 1.0
O O106 1 0.74719700 0.26408100 0.78383300 1.0
O O107 1 0.73587600 0.48307100 0.78384300 1.0
O O108 1 0.51690600 0.25278400 0.78385400 1.0
O O109 1 0.26408100 0.74719700 0.78383300 1.0
O O110 1 0.48307100 0.73587600 0.78384300 1.0
O O111 1 0.25278400 0.51690600 0.78385400 1.0
O O112 1 0.99973600 0.79035400 0.76272400 1.0
O O113 1 0.20947900 0.20947900 0.76245300 1.0
O O114 1 0.79035400 0.99973600 0.76272400 1.0
O O115 1 0.00026400 0.20964600 0.26272400 1.0
O O116 1 0.79052100 0.79052100 0.26245300 1.0
O O117 1 0.20964600 0.00026400 0.26272400 1.0
O O118 1 0.99999100 0.55056900 0.57020000 1.0
O O119 1 0.44941300 0.44941300 0.57020400 1.0
O O120 1 0.55056900 0.99999100 0.57020000 1.0
O O121 1 0.00000900 0.44943100 0.07020000 1.0
O O122 1 0.55058700 0.55058700 0.07020400 1.0
O O123 1 0.44943100 0.00000900 0.07020000 1.0
O O124 1 0.99999400 0.53017700 0.81692900 1.0
O O125 1 0.46993900 0.46993900 0.81694600 1.0
O O126 1 0.53017700 0.99999400 0.81692900 1.0
O O127 1 0.00000600 0.46982300 0.31692900 1.0
O O128 1 0.53006100 0.53006100 0.31694600 1.0
O O129 1 0.46982300 0.00000600 0.31692900 1.0
O O130 1 0.25202600 0.74085200 0.53379600 1.0
O O131 1 0.25916300 0.51120900 0.53380300 1.0
O O132 1 0.48880000 0.74796400 0.53380800 1.0
O O133 1 0.74085200 0.25202600 0.53379600 1.0
O O134 1 0.51120900 0.25916300 0.53380300 1.0
O O135 1 0.74796400 0.48880000 0.53380800 1.0
O O136 1 0.74797400 0.25914800 0.03379600 1.0
O O137 1 0.74083700 0.48879100 0.03380300 1.0
O O138 1 0.51120000 0.25203600 0.03380800 1.0
O O139 1 0.25914800 0.74797400 0.03379600 1.0
O O140 1 0.48879100 0.74083700 0.03380300 1.0
O O141 1 0.25203600 0.51120000 0.03380800 1.0
O O142 1 0.12913800 0.78571700 0.88607700 1.0
O O143 1 0.21428600 0.34340300 0.88608900 1.0
O O144 1 0.65655900 0.87081300 0.88613900 1.0
O O145 1 0.78571700 0.12913800 0.88607700 1.0
O O146 1 0.34340300 0.21428600 0.88608900 1.0
O O147 1 0.87081300 0.65655900 0.88613900 1.0
O O148 1 0.87086200 0.21428300 0.38607700 1.0
O O149 1 0.78571400 0.65659700 0.38608900 1.0
O O150 1 0.34344100 0.12918700 0.38613900 1.0
O O151 1 0.21428300 0.87086200 0.38607700 1.0
O O152 1 0.65659700 0.78571400 0.38608900 1.0
O O153 1 0.12918700 0.34344100 0.38613900 1.0
O O154 1 0.18299300 0.60708300 0.16876500 1.0
O O155 1 0.39288900 0.57590600 0.16876700 1.0
O O156 1 0.42407200 0.81698500 0.16877000 1.0
O O157 1 0.60708300 0.18299300 0.16876500 1.0
O O158 1 0.57590600 0.39288900 0.16876700 1.0
O O159 1 0.81698500 0.42407200 0.16877000 1.0
O O160 1 0.81700700 0.39291700 0.66876500 1.0
O O161 1 0.60711100 0.42409400 0.66876700 1.0
O O162 1 0.57592800 0.18301500 0.66877000 1.0
O O163 1 0.39291700 0.81700700 0.66876500 1.0
O O164 1 0.42409400 0.60711100 0.66876700 1.0
O O165 1 0.18301500 0.57592800 0.66877000 1.0
O O166 1 0.17958400 0.59475500 0.42093200 1.0
O O167 1 0.40525100 0.58483000 0.42095600 1.0
O O168 1 0.41518000 0.82042000 0.42096500 1.0
O O169 1 0.59475500 0.17958400 0.42093200 1.0
O O170 1 0.58482900 0.40525100 0.42095600 1.0
O O171 1 0.82042000 0.41518000 0.42096500 1.0
O O172 1 0.82041600 0.40524500 0.92093200 1.0
O O173 1 0.59474900 0.41517100 0.92095600 1.0
O O174 1 0.58482000 0.17958000 0.92096500 1.0
O O175 1 0.40524500 0.82041600 0.92093200 1.0
O O176 1 0.41517000 0.59474900 0.92095600 1.0
O O177 1 0.17958000 0.58482000 0.92096500 1.0
