基础信息
化学式
Ba(Hf2As3)6
MP-ID
mp-686673
元素数
3
位点数
62
密度
8.0742
g/cm³
体积
1,492.19
ų
晶胞参数 a
10.0908
Å
晶胞参数 b
10.2671
Å
晶胞参数 c
16.9303
Å
α 角
88.59
°
β 角
102.94
°
γ 角
118.71
°
空间群
P1
点群
1
晶体系统
Triclinic
Bravais 格子
aP
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 |
|---|---|---|---|
| 5.38 | 16.4221 | 38.0 | (0,0,1) |
| 9.87 | 8.9620 | 16.6 | (0,1,0) |
| 10.22 | 8.6567 | 5.7 | (1,-1,0) |
| 10.41 | 8.5010 | 19.2 | (1,0,-1) |
| 10.77 | 8.2111 | 55.0 | (0,0,2) |
| 10.78 | 8.2094 | 28.3 | (0,1,-1) |
| 10.81 | 8.1812 | 89.6 | (1,-1,-1) |
| 11.70 | 7.5638 | 19.0 | (0,1,1) |
| 12.25 | 7.2236 | 4.5 | (1,-1,1) |
| 12.74 | 6.9501 | 100.0 | (1,0,1) |
| 12.99 | 6.8153 | 15.3 | (1,0,-2) |
| 13.70 | 6.4613 | 16.0 | (1,-1,-2) |
| 13.90 | 6.3704 | 57.6 | (0,1,-2) |
| 15.33 | 5.7809 | 6.8 | (0,1,2) |
| 15.95 | 5.5556 | 7.7 | (1,-1,2) |
| 16.19 | 5.4740 | 3.5 | (0,0,3) |
| 16.65 | 5.3256 | 6.0 | (1,0,2) |
| 16.97 | 5.2245 | 2.8 | (1,0,-3) |
| 17.20 | 5.1547 | 18.5 | (1,1,-1) |
| 17.29 | 5.1280 | 17.6 | (1,-2,0) |
| 17.44 | 5.0846 | 3.3 | (1,1,0) |
| 17.63 | 5.0299 | 1.6 | (2,-1,-1) |
| 17.95 | 4.9420 | 1.3 | (1,-2,-1) |
| 18.04 | 4.9170 | 21.9 | (2,-1,0) |
能量属性
形成能/原子
-0.49990
eV/atom
能量/原子
-7.12788
eV/atom
凸包距离
0.3761
eV/atom
未修正能量
-7.1279
eV/atom
体积/原子
24.07
ų
c/a 比
1.6778
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
No
总磁矩
0.0076
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000010
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
As · 0.581
元素家族
Metalloid-Nonmetal
溶质分数
0.419
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
0.7938
高熵判据（>1.0 视为高熵）
混合熵 ΔS
6.5997
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
19.017%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.4553
越小混合越稳定
VEC
3.355
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
0.7226
固溶体倾向
0
相趋势
IM
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-686673
参考引用
The crystal structure and related material properties of Ba(Hf2As3)6 were obtained from the Materials Project database (MP-ID: mp-686673, 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
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原始 CIF 数据
# generated using pymatgen
data_Ba(Hf2As3)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.09083000
_cell_length_b 10.26706507
_cell_length_c 16.93033952
_cell_angle_alpha 88.59381590
_cell_angle_beta 102.94260905
_cell_angle_gamma 118.71238216
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(Hf2As3)6
_chemical_formula_sum 'Ba2 Hf24 As36'
_cell_volume 1492.18739287
_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 0.42893300 0.06278800 0.52199200 1.0
Ba Ba1 1 0.95195900 0.08106800 0.01726800 1.0
Hf Hf2 1 0.04717700 0.05133000 0.28470300 1.0
Hf Hf3 1 0.81283500 0.25885800 0.81457100 1.0
Hf Hf4 1 0.28242500 0.53897300 0.45142600 1.0
Hf Hf5 1 0.73189600 0.53715000 0.92447700 1.0
Hf Hf6 1 0.49610200 0.04435300 0.89823000 1.0
Hf Hf7 1 0.93581700 0.25343200 0.49085500 1.0
Hf Hf8 1 0.21432200 0.80467300 0.31091500 1.0
Hf Hf9 1 0.56971900 0.74260400 0.86003700 1.0
Hf Hf10 1 0.86414700 0.49525300 0.31976800 1.0
Hf Hf11 1 0.34973900 0.37519200 0.96017300 1.0
Hf Hf12 1 0.59327000 0.08671500 0.31618200 1.0
Hf Hf13 1 0.15126400 0.02296700 0.85088500 1.0
Hf Hf14 1 0.86555200 0.71179400 0.16368100 1.0
Hf Hf15 1 0.30850500 0.74159200 0.69303300 1.0
Hf Hf16 1 0.52425900 0.66856100 0.10065000 1.0
Hf Hf17 1 0.91464100 0.54991400 0.54285900 1.0
Hf Hf18 1 0.45727500 0.28297600 0.15677300 1.0
Hf Hf19 1 0.09548700 0.27053000 0.68511400 1.0
Hf Hf20 1 0.56446100 0.02774500 0.09997500 1.0
Hf Hf21 1 0.96124000 0.72915200 0.71796500 1.0
Hf Hf22 1 0.30434900 0.54594700 0.23354000 1.0
Hf Hf23 1 0.61431200 0.49108100 0.62327600 1.0
Hf Hf24 1 0.22263400 0.89525700 0.12978200 1.0
Hf Hf25 1 0.72860600 0.86855100 0.69832400 1.0
As As26 1 0.79972300 0.93650500 0.16589800 1.0
As As27 1 0.12289400 0.83777200 0.59978700 1.0
As As28 1 0.01945400 0.31244100 0.33225500 1.0
As As29 1 0.36125500 0.28557300 0.66715200 1.0
As As30 1 0.96509000 0.74871500 0.02295300 1.0
As As31 1 0.52440600 0.69492800 0.57222600 1.0
As As32 1 0.04745800 0.58071000 0.19507000 1.0
As As33 1 0.58779100 0.58031100 0.75420100 1.0
As As34 1 0.76198600 0.29075000 0.95934700 1.0
As As35 1 0.22159300 0.24719600 0.52108600 1.0
As As36 1 0.12094200 0.69058400 0.44243000 1.0
As As37 1 0.57997200 0.98010800 0.76482900 1.0
As As38 1 0.28089900 0.52228700 0.79220400 1.0
As As39 1 0.62922400 0.48084300 0.06020700 1.0
As As40 1 0.15672700 0.49948800 0.58444100 1.0
As As41 1 0.70481600 0.32702800 0.42719900 1.0
As As42 1 0.34613000 0.10431800 0.00974000 1.0
As As43 1 0.78588300 0.08131400 0.59160800 1.0
As As44 1 0.94227400 0.78623000 0.33647400 1.0
As As45 1 0.57071300 0.86985500 0.98556200 1.0
As As46 1 0.61379600 0.55182900 0.24577400 1.0
As As47 1 0.15326700 0.48911000 0.90807000 1.0
As As48 1 0.32295900 0.08701300 0.26749400 1.0
As As49 1 0.05156000 0.21441900 0.84270300 1.0
As As50 1 0.84558300 0.04897500 0.36830400 1.0
As As51 1 0.22916000 0.81769100 0.82251900 1.0
As As52 1 0.25524900 0.39047700 0.09523900 1.0
As As53 1 0.80994700 0.32791400 0.64607600 1.0
As As54 1 0.46270300 0.82997700 0.20908900 1.0
As As55 1 0.28977700 0.72818700 0.05530700 1.0
As As56 1 0.72077300 0.26035000 0.20469800 1.0
As As57 1 0.03587300 0.99479000 0.68472500 1.0
As As58 1 0.29140400 0.34943400 0.34463800 1.0
As As59 1 0.79843600 0.49484900 0.78316600 1.0
As As60 1 0.47186800 0.78107700 0.37454400 1.0
As As61 1 0.86708900 0.83538900 0.85953300 1.0
