Ce6Ge9(BO15)2
高熵材料 HEAMP-ID: mp-683922 · 空间群: P2_1/c (#14)
基础信息
化学式
Ce6Ge9(BO15)2
MP-ID
mp-683922
元素数
4
位点数
94
密度
6.3286
g/cm³
体积
1,047.48
ų
晶胞参数 a
8.8703
Å
晶胞参数 b
10.8736
Å
晶胞参数 c
10.9175
Å
α 角
90.00
°
β 角
90.00
°
γ 角
95.87
°
空间群
P2_1/c
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mP
稳定性
No
堆积分数
-
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 |
|---|---|---|---|
| 11.52 | 7.6839 | 3.4 | (0,1,1) |
| 12.28 | 7.2082 | 1.6 | (1,-1,0) |
| 13.58 | 6.5183 | 1.8 | (1,1,0) |
| 14.73 | 6.0153 | 2.8 | (1,-1,1) |
| 15.83 | 5.5967 | 2.3 | (1,1,1) |
| 16.24 | 5.4587 | 1.5 | (0,0,2) |
| 16.39 | 5.4083 | 2.2 | (0,2,0) |
| 18.20 | 4.8733 | 6.6 | (0,1,2) |
| 18.31 | 4.8462 | 1.6 | (0,2,1) |
| 19.12 | 4.6422 | 23.6 | (1,0,2) |
| 20.13 | 4.4119 | 7.2 | (2,0,0) |
| 20.41 | 4.3517 | 2.3 | (1,-1,2) |
| 21.72 | 4.0923 | 3.2 | (1,2,1) |
| 21.73 | 4.0905 | 3.0 | (2,0,1) |
| 24.59 | 3.6202 | 16.1 | (1,-2,2) |
| 25.72 | 3.4641 | 12.6 | (1,-3,0) |
| 25.96 | 3.4324 | 16.7 | (1,2,2) |
| 25.97 | 3.4313 | 13.2 | (2,0,2) |
| 26.04 | 3.4224 | 3.4 | (2,-2,1) |
| 26.62 | 3.3484 | 57.9 | (2,-1,2) |
| 27.00 | 3.3019 | 30.2 | (1,-3,1) |
| 27.90 | 3.1981 | 14.0 | (2,1,2) |
| 28.08 | 3.1775 | 4.9 | (1,1,3) |
| 28.58 | 3.1230 | 60.2 | (2,2,1) |
能量属性
形成能/原子
-2.73420
eV/atom
能量/原子
-7.81987
eV/atom
凸包距离
0.1058
eV/atom
未修正能量
-7.3814
eV/atom
体积/原子
11.14
ų
c/a 比
1.2308
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
11.9321
μB
磁有序
FM
磁性位点数
12
磁化强度/体积
0.011390
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 · 0.638
元素家族
Metalloid-Nonmetal
溶质分数
0.362
间隙分数
0.043
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.0002
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.3156
J/mol·K
Ω 参数
0.8850
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
49.379%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.8751
越小混合越稳定
VEC
3.830
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-4.729
kJ/mol 且负值为放热混合
熵归一化
0.7215
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-683922
参考引用
The crystal structure and related material properties of Ce6Ge9(BO15)2 were obtained from the Materials Project database (MP-ID: mp-683922, 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_Ce6Ge9(BO15)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.87028243
_cell_length_b 10.87362379
_cell_length_c 10.91746420
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 95.87436438
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce6Ge9(BO15)2
_chemical_formula_sum 'Ce12 Ge18 B4 O60'
_cell_volume 1047.48282841
_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
Ce Ce0 1 0.50534355 0.76830766 0.32178095 1.0
Ce Ce1 1 0.95638942 0.94272399 0.33170016 1.0
Ce Ce2 1 0.99465645 0.73169234 0.82178095 1.0
Ce Ce3 1 0.84691221 0.55504227 0.33241424 1.0
Ce Ce4 1 0.00534355 0.26830766 0.17821905 1.0
Ce Ce5 1 0.15308779 0.44495773 0.66758576 1.0
Ce Ce6 1 0.04361058 0.05727601 0.66829984 1.0
Ce Ce7 1 0.54361058 0.55727601 0.83170016 1.0
Ce Ce8 1 0.65308779 0.94495773 0.83241424 1.0
Ce Ce9 1 0.45638942 0.44272399 0.16829984 1.0
Ce Ce10 1 0.34691221 0.05504227 0.16758576 1.0
Ce Ce11 1 0.49465645 0.23169234 0.67821905 1.0
Ge Ge12 1 0.65431280 0.03112088 0.46161649 1.0
Ge Ge13 1 0.36416244 0.73733729 0.67313628 1.0
Ge Ge14 1 0.24942812 0.25084647 0.91705211 1.0
Ge Ge15 1 0.12474464 0.73896525 0.48546937 1.0
Ge Ge16 1 0.34568720 0.96887912 0.53838351 1.0
Ge Ge17 1 0.62474464 0.23896525 0.01453063 1.0
Ge Ge18 1 0.84568720 0.46887912 0.96161649 1.0
Ge Ge19 1 0.63583756 0.26266271 0.32686372 1.0
Ge Ge20 1 0.75057188 0.74915353 0.08294789 1.0
Ge Ge21 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge22 1 0.25057188 0.24915353 0.41705211 1.0
Ge Ge23 1 0.37525536 0.76103475 0.98546937 1.0
Ge Ge24 1 0.13583756 0.76266271 0.17313628 1.0
Ge Ge25 1 0.87525536 0.26103475 0.51453063 1.0
Ge Ge26 1 0.74942812 0.75084647 0.58294789 1.0
Ge Ge27 1 0.15431280 0.53112088 0.03838351 1.0
Ge Ge28 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge29 1 0.86416244 0.23733729 0.82686372 1.0
B B30 1 0.78076087 0.47461442 0.66352672 1.0
B B31 1 0.21923913 0.52538558 0.33647328 1.0
B B32 1 0.71923913 0.02538558 0.16352672 1.0
B B33 1 0.28076087 0.97461442 0.83647328 1.0
O O34 1 0.64334506 0.20917527 0.48545700 1.0
O O35 1 0.87992266 0.43021609 0.57044634 1.0
O O36 1 0.35605026 0.36370565 0.81124310 1.0
O O37 1 0.45024852 0.98390660 0.38934192 1.0
O O38 1 0.11712918 0.93868927 0.86354522 1.0
O O39 1 0.82672733 0.19283142 0.67005509 1.0
O O40 1 0.79691635 0.62934527 0.95130385 1.0
O O41 1 0.19630140 0.38912396 0.31418498 1.0
O O42 1 0.63144449 0.41886411 0.98233760 1.0
O O43 1 0.69630140 0.88912396 0.18581502 1.0
O O44 1 0.57648819 0.76612315 0.69578402 1.0
O O45 1 0.64272329 0.18621239 0.85432465 1.0
O O46 1 0.86049654 0.86051205 0.97093895 1.0
O O47 1 0.86855551 0.08113589 0.48233760 1.0
O O48 1 0.85727671 0.31378761 0.35432465 1.0
O O49 1 0.12007734 0.56978391 0.42955366 1.0
O O50 1 0.14394974 0.13629435 0.31124310 1.0
O O51 1 0.36049654 0.36051205 0.52906105 1.0
O O52 1 0.08234726 0.26770068 0.53363728 1.0
O O53 1 0.38996844 0.57083009 0.63177904 1.0
O O54 1 0.20308365 0.37065473 0.04869615 1.0
O O55 1 0.95024852 0.48390660 0.11065808 1.0
O O56 1 0.88996844 0.07083009 0.86822096 1.0
O O57 1 0.13144449 0.91886411 0.51766240 1.0
O O58 1 0.07648819 0.26612315 0.80421598 1.0
O O59 1 0.13950346 0.13948795 0.02906105 1.0
O O60 1 0.64394974 0.63629435 0.18875690 1.0
O O61 1 0.35727671 0.81378761 0.14567535 1.0
O O62 1 0.68948771 0.08684662 0.28832590 1.0
O O63 1 0.29691635 0.12934527 0.54869615 1.0
O O64 1 0.32672733 0.69283142 0.82994491 1.0
O O65 1 0.62007734 0.06978391 0.07044634 1.0
O O66 1 0.85605026 0.86370565 0.68875690 1.0
O O67 1 0.88287082 0.06131073 0.13645478 1.0
O O68 1 0.54975148 0.01609340 0.61065808 1.0
O O69 1 0.18948771 0.58684662 0.21167410 1.0
O O70 1 0.17327267 0.80716858 0.32994491 1.0
O O71 1 0.30369860 0.11087604 0.81418498 1.0
O O72 1 0.67327267 0.30716858 0.17005509 1.0
O O73 1 0.11003156 0.92916991 0.13177904 1.0
O O74 1 0.36855551 0.58113589 0.01766240 1.0
O O75 1 0.37992266 0.93021609 0.92955366 1.0
O O76 1 0.70308365 0.87065473 0.45130385 1.0
O O77 1 0.04975148 0.51609340 0.88934192 1.0
O O78 1 0.92351181 0.73387685 0.19578402 1.0
O O79 1 0.41765274 0.23229932 0.03363728 1.0
O O80 1 0.81051229 0.41315338 0.78832590 1.0
O O81 1 0.14334506 0.70917527 0.01454300 1.0
O O82 1 0.85665494 0.29082473 0.98545700 1.0
O O83 1 0.31051229 0.91315338 0.71167410 1.0
O O84 1 0.38287082 0.56131073 0.36354522 1.0
O O85 1 0.91765274 0.73229932 0.46636272 1.0
O O86 1 0.61712918 0.43868927 0.63645478 1.0
O O87 1 0.35665494 0.79082473 0.51454300 1.0
O O88 1 0.61003156 0.42916991 0.36822096 1.0
O O89 1 0.42351181 0.23387685 0.30421598 1.0
O O90 1 0.14272329 0.68621239 0.64567535 1.0
O O91 1 0.58234726 0.76770068 0.96636272 1.0
O O92 1 0.80369860 0.61087604 0.68581502 1.0
O O93 1 0.63950346 0.63948795 0.47093895 1.0
