基础信息
化学式
Ba6Cu34S27
MP-ID
mp-530144
元素数
3
位点数
67
密度
5.3776
g/cm³
体积
1,188.92
ų
晶胞参数 a
9.2215
Å
晶胞参数 b
12.5100
Å
晶胞参数 c
12.5716
Å
α 角
114.10
°
β 角
103.94
°
γ 角
103.74
°
空间群
P1
点群
1
晶体系统
Triclinic
Bravais 格子
aP
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 |
|---|---|---|---|
| 8.33 | 10.6099 | 34.7 | (0,0,1) |
| 8.37 | 10.5670 | 29.4 | (0,1,0) |
| 8.40 | 10.5232 | 45.6 | (0,1,-1) |
| 10.68 | 8.2814 | 2.2 | (1,0,0) |
| 10.76 | 8.2230 | 10.0 | (1,0,-1) |
| 10.79 | 8.2004 | 9.6 | (1,-1,0) |
| 13.61 | 6.5066 | 1.2 | (1,-1,1) |
| 13.69 | 6.4702 | 10.5 | (1,-1,-1) |
| 14.46 | 6.1259 | 1.0 | (0,1,1) |
| 14.58 | 6.0759 | 2.5 | (0,2,-1) |
| 15.89 | 5.5780 | 2.6 | (1,0,1) |
| 15.90 | 5.5725 | 2.0 | (1,1,0) |
| 16.10 | 5.5038 | 4.7 | (1,-2,1) |
| 16.12 | 5.4989 | 2.4 | (1,-2,0) |
| 16.71 | 5.3049 | 7.3 | (0,0,2) |
| 16.78 | 5.2835 | 4.8 | (0,2,0) |
| 19.82 | 4.4785 | 11.5 | (2,0,-1) |
| 19.84 | 4.4745 | 11.4 | (2,-1,0) |
| 19.91 | 4.4593 | 2.6 | (2,-1,-1) |
| 19.92 | 4.4576 | 3.4 | (1,2,-1) |
| 19.99 | 4.4419 | 2.2 | (1,2,-2) |
| 20.00 | 4.4402 | 8.5 | (1,-2,2) |
| 20.03 | 4.4325 | 1.9 | (1,-2,-1) |
| 21.51 | 4.1320 | 17.4 | (1,1,1) |
能量属性
形成能/原子
-0.71849
eV/atom
能量/原子
-4.63784
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-4.4351
eV/atom
体积/原子
17.75
ų
c/a 比
1.3633
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
0.5920
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000500
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
Cu · 0.507
元素家族
3d-TM
溶质分数
0.493
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
0.9266
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.7035
J/mol·K
Ω 参数
0.4003
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
24.185%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.4940
越小混合越稳定
VEC
8.179
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-17.996
kJ/mol 且负值为放热混合
熵归一化
0.8434
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-530144
参考引用
The crystal structure and related material properties of Ba6Cu34S27 were obtained from the Materials Project database (MP-ID: mp-530144, 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_Ba6Cu34S27
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.22149200
_cell_length_b 12.50998081
_cell_length_c 12.57160652
_cell_angle_alpha 114.09704559
_cell_angle_beta 103.94350165
_cell_angle_gamma 103.74241842
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba6Cu34S27
_chemical_formula_sum 'Ba6 Cu34 S27'
_cell_volume 1188.92383602
_cell_formula_units_Z 1
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 0.30327000 0.25979900 0.05728600 1.0
Ba Ba1 1 0.73982300 0.04037200 0.77831400 1.0
Ba Ba2 1 0.96815900 0.22702000 0.27809200 1.0
Ba Ba3 1 0.03566500 0.77984900 0.72967900 1.0
Ba Ba4 1 0.25423900 0.96002600 0.21262700 1.0
Ba Ba5 1 0.69078300 0.73107400 0.94093900 1.0
Cu Cu6 1 0.94559500 0.80288400 0.32672400 1.0
Cu Cu7 1 0.38401300 0.32347100 0.52658200 1.0
Cu Cu8 1 0.98877900 0.61208500 0.07150400 1.0
Cu Cu9 1 0.51930400 0.41240700 0.90179000 1.0
Cu Cu10 1 0.69218800 0.54028700 0.24610000 1.0
Cu Cu11 1 0.08460900 0.07233900 0.46240200 1.0
Cu Cu12 1 0.56105100 0.24760100 0.70490800 1.0
Cu Cu13 1 0.80321000 0.40804600 0.05302000 1.0
Cu Cu14 1 0.89607300 0.51169600 0.41119000 1.0
Cu Cu15 1 0.62198000 0.53250900 0.60484300 1.0
Cu Cu16 1 0.24410700 0.03984700 0.64033000 1.0
Cu Cu17 1 0.60365600 0.33133000 0.39149200 1.0
Cu Cu18 1 0.66030700 0.19248400 0.04213900 1.0
Cu Cu19 1 0.38132000 0.90291900 0.49003100 1.0
Cu Cu20 1 0.38432000 0.02907500 0.84326900 1.0
Cu Cu21 1 0.85808200 0.47470900 0.79795100 1.0
Cu Cu22 1 0.85775500 0.28971400 0.54649000 1.0
Cu Cu23 1 0.14000200 0.70977300 0.45103100 1.0
Cu Cu24 1 0.14263500 0.52764400 0.20228300 1.0
Cu Cu25 1 0.62339300 0.97036700 0.15756100 1.0
Cu Cu26 1 0.61520400 0.09529500 0.50624000 1.0
Cu Cu27 1 0.34841700 0.80912600 0.95788000 1.0
Cu Cu28 1 0.39627000 0.66889800 0.60861400 1.0
Cu Cu29 1 0.75624400 0.95995400 0.36116300 1.0
Cu Cu30 1 0.37659500 0.46678800 0.39483600 1.0
Cu Cu31 1 0.10233800 0.48931000 0.58971300 1.0
Cu Cu32 1 0.19794900 0.59414400 0.94743900 1.0
Cu Cu33 1 0.43760100 0.75015000 0.29341900 1.0
Cu Cu34 1 0.91534200 0.92815500 0.53863200 1.0
Cu Cu35 1 0.30782800 0.45915100 0.75458000 1.0
Cu Cu36 1 0.47949100 0.58594700 0.09864300 1.0
Cu Cu37 1 0.01045800 0.38815700 0.92718700 1.0
Cu Cu38 1 0.61529500 0.67402500 0.47204500 1.0
Cu Cu39 1 0.05309700 0.19627900 0.67482000 1.0
S S40 1 0.56034300 0.44334700 0.73097200 1.0
S S41 1 0.73147300 0.57510300 0.08647600 1.0
S S42 1 0.87985600 0.71268800 0.44231900 1.0
S S43 1 0.35614700 0.09096700 0.51645600 1.0
S S44 1 0.53928900 0.22211500 0.87816100 1.0
S S45 1 0.07584700 0.05961000 0.74470000 1.0
S S46 1 0.68279700 0.34709100 0.22861100 1.0
S S47 1 0.98837700 0.32170200 0.06682400 1.0
S S48 1 0.83605100 0.47788500 0.56794800 1.0
S S49 1 0.33068600 0.26004300 0.32236200 1.0
S S50 1 0.17094700 0.73520600 0.28315700 1.0
S S51 1 0.34513400 0.87036000 0.65098500 1.0
S S52 1 0.31841300 0.99039900 0.98805300 1.0
S S53 1 0.70391600 0.00999800 0.01213100 1.0
S S54 1 0.65362000 0.12937200 0.34686000 1.0
S S55 1 0.93633000 0.00736100 0.00934300 1.0
S S56 1 0.82844200 0.26669200 0.71564900 1.0
S S57 1 0.66818800 0.73901500 0.67655200 1.0
S S58 1 0.16417300 0.52365100 0.43328600 1.0
S S59 1 0.01127000 0.68108600 0.93371500 1.0
S S60 1 0.31681200 0.65149900 0.77072400 1.0
S S61 1 0.92274500 0.93974500 0.25722700 1.0
S S62 1 0.46153000 0.77661800 0.12033800 1.0
S S63 1 0.64154100 0.90770900 0.48173900 1.0
S S64 1 0.11955100 0.28728400 0.56000000 1.0
S S65 1 0.26769800 0.42476400 0.91417900 1.0
S S66 1 0.43787200 0.55398300 0.26744600 1.0
