基础信息
化学式
Ba8Nb7S24
MP-ID
mp-531036
元素数
3
位点数
78
密度
4.3456
g/cm³
体积
1,924.76
ų
晶胞参数 a
11.9710
Å
晶胞参数 b
9.0398
Å
晶胞参数 c
18.7556
Å
α 角
71.50
°
β 角
90.00
°
γ 角
90.00
°
空间群
P2_1/c
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mP
稳定性
Yes
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 |
|---|---|---|---|
| 8.90 | 9.9312 | 2.5 | (1,0,1) |
| 10.32 | 8.5727 | 1.0 | (0,1,0) |
| 12.39 | 7.1457 | 1.1 | (1,1,1) |
| 14.80 | 5.9860 | 14.3 | (1,1,-1) |
| 14.80 | 5.9855 | 7.1 | (2,0,0) |
| 16.95 | 5.2308 | 1.2 | (1,1,3) |
| 18.08 | 4.9076 | 1.7 | (2,1,0) |
| 21.29 | 4.1738 | 32.3 | (1,2,2) |
| 21.30 | 4.1709 | 32.1 | (2,1,3) |
| 21.32 | 4.1683 | 32.2 | (1,0,4) |
| 22.65 | 3.9258 | 1.2 | (1,2,3) |
| 23.83 | 3.7343 | 1.3 | (0,2,4) |
| 25.00 | 3.5623 | 2.3 | (1,1,5) |
| 25.78 | 3.4561 | 50.1 | (0,2,-2) |
| 25.78 | 3.4558 | 100.0 | (3,1,-1) |
| 28.05 | 3.1812 | 2.9 | (1,2,5) |
| 28.17 | 3.1683 | 1.4 | (2,2,4) |
| 28.57 | 3.1245 | 1.4 | (0,1,6) |
| 29.85 | 2.9930 | 2.2 | (2,2,-2) |
| 29.85 | 2.9928 | 1.1 | (4,0,0) |
| 30.75 | 2.9077 | 23.3 | (0,2,6) |
| 31.04 | 2.8815 | 1.1 | (1,3,3) |
| 33.66 | 2.6626 | 60.7 | (2,3,1) |
| 33.68 | 2.6610 | 60.4 | (4,1,3) |
能量属性
形成能/原子
-1.73611
eV/atom
能量/原子
-6.48889
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-6.1794
eV/atom
体积/原子
24.68
ų
c/a 比
1.5668
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
0.0301
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000020
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
S · 0.615
元素家族
Metalloid-Nonmetal
溶质分数
0.385
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
0.9320
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.7488
J/mol·K
Ω 参数
0.4511
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
33.140%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.6965
越小混合越稳定
VEC
5.000
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-16.107
kJ/mol 且负值为放热混合
熵归一化
0.8484
固溶体倾向
0
相趋势
AM
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-531036
参考引用
The crystal structure and related material properties of Ba8Nb7S24 were obtained from the Materials Project database (MP-ID: mp-531036, 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_Ba8Nb7S24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.97098800
_cell_length_b 9.03978000
_cell_length_c 18.75561700
_cell_angle_alpha 71.50048838
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba8Nb7S24
_chemical_formula_sum 'Ba16 Nb14 S48'
_cell_volume 1924.76199523
_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 0.16425000 0.69299300 0.68522600 1.0
Ba Ba1 1 0.33170800 0.18346600 0.68911700 1.0
Ba Ba2 1 0.66425000 0.30700700 0.81477400 1.0
Ba Ba3 1 0.17271200 0.93952400 0.93749200 1.0
Ba Ba4 1 0.83170800 0.81653400 0.81088300 1.0
Ba Ba5 1 0.33849600 0.43474400 0.93816200 1.0
Ba Ba6 1 0.66150400 0.56525600 0.06183800 1.0
Ba Ba7 1 0.16829200 0.18346600 0.18911700 1.0
Ba Ba8 1 0.82728800 0.06047600 0.06250800 1.0
Ba Ba9 1 0.66829200 0.81653400 0.31088300 1.0
Ba Ba10 1 0.33575000 0.69299300 0.18522600 1.0
Ba Ba11 1 0.83575000 0.30700700 0.31477400 1.0
Ba Ba12 1 0.16150400 0.43474400 0.43816200 1.0
Ba Ba13 1 0.32728800 0.93952400 0.43749200 1.0
Ba Ba14 1 0.67271200 0.06047600 0.56250800 1.0
Ba Ba15 1 0.83849600 0.56525600 0.56183800 1.0
Nb Nb16 1 0.00000600 0.10953100 0.61030100 1.0
Nb Nb17 1 0.49999400 0.75234100 0.75284400 1.0
Nb Nb18 1 0.99999400 0.24765900 0.74715600 1.0
Nb Nb19 1 0.00023400 0.37593100 0.87537900 1.0
Nb Nb20 1 0.50000600 0.89046900 0.88969900 1.0
Nb Nb21 1 0.00000000 0.50000000 0.00000000 1.0
Nb Nb22 1 0.99976600 0.62406900 0.12462100 1.0
Nb Nb23 1 0.50000600 0.24765900 0.24715600 1.0
Nb Nb24 1 0.49999400 0.10953100 0.11030100 1.0
Nb Nb25 1 0.99999400 0.89046900 0.38969900 1.0
Nb Nb26 1 0.00000600 0.75234100 0.25284400 1.0
Nb Nb27 1 0.49976600 0.37593100 0.37537900 1.0
Nb Nb28 1 0.50000000 0.50000000 0.50000000 1.0
Nb Nb29 1 0.50023400 0.62406900 0.62462100 1.0
S S30 1 0.91333600 0.87167400 0.63079500 1.0
S S31 1 0.66925100 0.68396600 0.68616300 1.0
S S32 1 0.91413400 0.50321000 0.75079900 1.0
S S33 1 0.58581600 0.37002500 0.62568600 1.0
S S34 1 0.41413400 0.49679000 0.74920100 1.0
S S35 1 0.83268400 0.18934100 0.68908800 1.0
S S36 1 0.16925100 0.31603400 0.81383700 1.0
S S37 1 0.41333600 0.12832600 0.86920500 1.0
S S38 1 0.58345600 0.99932000 0.74797600 1.0
S S39 1 0.08345600 0.00068000 0.75202400 1.0
S S40 1 0.91633300 0.12380200 0.87837500 1.0
S S41 1 0.33268400 0.81065900 0.81091200 1.0
S S42 1 0.67291200 0.93369900 0.93371900 1.0
S S43 1 0.08581600 0.62997500 0.87431400 1.0
S S44 1 0.91596300 0.75341300 0.99791400 1.0
S S45 1 0.58395600 0.62325800 0.87336500 1.0
S S46 1 0.41335400 0.73835400 0.99843000 1.0
S S47 1 0.17027600 0.56009900 0.06240900 1.0
S S48 1 0.82972400 0.43990100 0.93759100 1.0
S S49 1 0.41604400 0.37674200 0.12663500 1.0
S S50 1 0.58664600 0.26164600 0.00157000 1.0
S S51 1 0.08403700 0.24658700 0.00208600 1.0
S S52 1 0.91418400 0.37002500 0.12568600 1.0
S S53 1 0.32708800 0.06630100 0.06628100 1.0
S S54 1 0.66731600 0.18934100 0.18908800 1.0
S S55 1 0.91654400 0.99932000 0.24797600 1.0
S S56 1 0.08366700 0.87619800 0.12162500 1.0
S S57 1 0.41654400 0.00068000 0.25202400 1.0
S S58 1 0.58666400 0.87167400 0.13079500 1.0
S S59 1 0.16731600 0.81065900 0.31091200 1.0
S S60 1 0.83074900 0.68396600 0.18616300 1.0
S S61 1 0.41418400 0.62997500 0.37431400 1.0
S S62 1 0.58586600 0.50321000 0.25079900 1.0
S S63 1 0.08586600 0.49679000 0.24920100 1.0
S S64 1 0.91604400 0.62325800 0.37336500 1.0
S S65 1 0.67027600 0.43990100 0.43759100 1.0
S S66 1 0.33074900 0.31603400 0.31383700 1.0
S S67 1 0.08666400 0.12832600 0.36920500 1.0
S S68 1 0.91335400 0.26164600 0.50157000 1.0
S S69 1 0.41596300 0.24658700 0.50208600 1.0
S S70 1 0.58366700 0.12380200 0.37837500 1.0
S S71 1 0.17291200 0.06630100 0.56628100 1.0
S S72 1 0.82708800 0.93369900 0.43371900 1.0
S S73 1 0.41633300 0.87619800 0.62162500 1.0
S S74 1 0.58403700 0.75341300 0.49791400 1.0
S S75 1 0.08664600 0.73835400 0.49843000 1.0
S S76 1 0.32972400 0.56009900 0.56240900 1.0
S S77 1 0.08395600 0.37674200 0.62663500 1.0
