基础信息
化学式
CaSnS3
MP-ID
mp-867053
元素数
3
位点数
90
密度
3.0586
g/cm³
体积
2,491.75
ų
晶胞参数 a
11.7262
Å
晶胞参数 b
13.5944
Å
晶胞参数 c
16.4105
Å
α 角
97.21
°
β 角
92.22
°
γ 角
105.66
°
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 |
|---|---|---|---|
| 6.82 | 12.9584 | 25.3 | (0,1,0) |
| 7.85 | 11.2582 | 14.3 | (1,0,0) |
| 8.86 | 9.9778 | 2.5 | (1,-1,0) |
| 9.21 | 9.5990 | 1.5 | (1,0,-1) |
| 9.31 | 9.4949 | 3.0 | (0,1,1) |
| 9.90 | 8.9387 | 27.2 | (1,0,1) |
| 10.21 | 8.6621 | 22.7 | (1,-1,1) |
| 10.60 | 8.3477 | 8.2 | (1,-1,-1) |
| 10.90 | 8.1169 | 3.5 | (0,0,2) |
| 12.29 | 7.2045 | 7.7 | (1,1,-1) |
| 12.95 | 6.8350 | 7.7 | (1,0,-2) |
| 13.61 | 6.5076 | 19.4 | (1,1,1) |
| 13.67 | 6.4795 | 5.3 | (0,1,2) |
| 13.67 | 6.4792 | 2.0 | (0,2,0) |
| 13.75 | 6.4403 | 5.7 | (1,-2,0) |
| 13.78 | 6.4283 | 7.8 | (1,-1,2) |
| 13.93 | 6.3590 | 3.4 | (1,0,2) |
| 14.30 | 6.1958 | 26.5 | (1,-2,1) |
| 14.35 | 6.1727 | 3.2 | (1,-1,-2) |
| 15.28 | 5.7969 | 35.9 | (1,-2,-1) |
| 15.32 | 5.7819 | 7.7 | (2,-1,0) |
| 15.42 | 5.7448 | 12.5 | (0,2,1) |
| 15.74 | 5.6291 | 6.3 | (2,0,0) |
| 16.20 | 5.4728 | 8.5 | (2,-1,-1) |
能量属性
形成能/原子
-1.16612
eV/atom
能量/原子
-4.85160
eV/atom
凸包距离
0.2215
eV/atom
未修正能量
-4.5498
eV/atom
体积/原子
27.69
ų
c/a 比
1.3995
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
0.0023
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
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 · 0.600
元素家族
Metalloid-Nonmetal
溶质分数
0.400
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
0.9503
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.9005
J/mol·K
Ω 参数
0.0460
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
28.693%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.6185
越小混合越稳定
VEC
4.800
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-95.728
kJ/mol 且负值为放热混合
熵归一化
0.8650
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-867053
参考引用
The crystal structure and related material properties of CaSnS3 were obtained from the Materials Project database (MP-ID: mp-867053, 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_CaSnS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.72622500
_cell_length_b 13.59435595
_cell_length_c 16.41044599
_cell_angle_alpha 97.20502740
_cell_angle_beta 92.21788564
_cell_angle_gamma 105.66275186
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSnS3
_chemical_formula_sum 'Ca18 Sn18 S54'
_cell_volume 2491.74925889
_cell_formula_units_Z 18
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
Ca Ca0 1 0.53090100 0.12070400 0.95936500 1.0
Ca Ca1 1 0.28439100 0.11206200 0.24693900 1.0
Ca Ca2 1 0.97020200 0.18666300 0.61643700 1.0
Ca Ca3 1 0.10281400 0.87162600 0.41443000 1.0
Ca Ca4 1 0.72637100 0.89377300 0.75147300 1.0
Ca Ca5 1 0.43439900 0.82445800 0.06127900 1.0
Ca Ca6 1 0.61138700 0.61080400 0.95924200 1.0
Ca Ca7 1 0.19299300 0.54915100 0.24368000 1.0
Ca Ca8 1 0.92732600 0.64889100 0.57272100 1.0
Ca Ca9 1 0.10628900 0.37242700 0.44565400 1.0
Ca Ca10 1 0.73867500 0.43991400 0.73425800 1.0
Ca Ca11 1 0.36720000 0.38045900 0.06280000 1.0
Ca Ca12 1 0.80501000 0.93435500 0.05943400 1.0
Ca Ca13 1 0.47498200 0.92151500 0.35790800 1.0
Ca Ca14 1 0.10227800 0.94194100 0.67791800 1.0
Ca Ca15 1 0.91185100 0.11919800 0.33676300 1.0
Ca Ca16 1 0.52638000 0.04645800 0.62198000 1.0
Ca Ca17 1 0.18542400 0.05105900 0.94436000 1.0
Sn Sn18 1 0.62301400 0.61219600 0.19109400 1.0
Sn Sn19 1 0.35095100 0.69704600 0.53101700 1.0
Sn Sn20 1 0.95552800 0.70478300 0.88785300 1.0
Sn Sn21 1 0.97593800 0.28811100 0.10504300 1.0
Sn Sn22 1 0.76865400 0.37990400 0.44682600 1.0
Sn Sn23 1 0.41814500 0.24720700 0.76800900 1.0
Sn Sn24 1 0.84452700 0.49580000 0.06166000 1.0
Sn Sn25 1 0.50481400 0.49482200 0.37851300 1.0
Sn Sn26 1 0.09441400 0.48971200 0.73322000 1.0
Sn Sn27 1 0.81819400 0.58706200 0.31534400 1.0
Sn Sn28 1 0.46494600 0.46337200 0.59551800 1.0
Sn Sn29 1 0.18286700 0.50425500 0.92285900 1.0
Sn Sn30 1 0.69191300 0.16361800 0.16842200 1.0
Sn Sn31 1 0.29150800 0.20569700 0.45586800 1.0
Sn Sn32 1 0.92250900 0.18380300 0.83840500 1.0
Sn Sn33 1 0.05896600 0.82345300 0.17615900 1.0
Sn Sn34 1 0.76278700 0.87711600 0.53237500 1.0
Sn Sn35 1 0.26394200 0.79413400 0.83397600 1.0
S S36 1 0.37247400 0.73654800 0.25354500 1.0
S S37 1 0.20460700 0.79651700 0.55290700 1.0
S S38 1 0.79362400 0.80976400 0.89127400 1.0
S S39 1 0.23854800 0.17958000 0.09795100 1.0
S S40 1 0.88576600 0.25068000 0.47815500 1.0
S S41 1 0.62557200 0.23178600 0.75479400 1.0
S S42 1 0.63285000 0.75447300 0.10488000 1.0
S S43 1 0.27527100 0.75493300 0.35378400 1.0
S S44 1 0.08276800 0.87114800 0.83024800 1.0
S S45 1 0.89785900 0.12078000 0.16622800 1.0
S S46 1 0.62883100 0.25615600 0.63193400 1.0
S S47 1 0.37087200 0.23135900 0.90915000 1.0
S S48 1 0.70596800 0.95012100 0.30864700 1.0
S S49 1 0.53550100 0.84476300 0.50304600 1.0
S S50 1 0.95741500 0.60950800 0.74268900 1.0
S S51 1 0.99273800 0.38391600 0.24623200 1.0
S S52 1 0.66016600 0.08755100 0.31838600 1.0
S S53 1 0.32148600 0.09372700 0.67235900 1.0
S S54 1 0.78583300 0.29430800 0.03376700 1.0
S S55 1 0.46928200 0.30036100 0.39206200 1.0
S S56 1 0.23209900 0.30443800 0.57208200 1.0
S S57 1 0.85009900 0.73083300 0.43215300 1.0
S S58 1 0.43852000 0.65089900 0.65022300 1.0
S S59 1 0.14780200 0.68464400 0.95068100 1.0
S S60 1 0.61751000 0.47248200 0.07368300 1.0
S S61 1 0.30908000 0.53951200 0.42354700 1.0
S S62 1 0.92093600 0.32682100 0.75387100 1.0
S S63 1 0.00560500 0.66080600 0.23054500 1.0
S S64 1 0.72103500 0.49331000 0.57362400 1.0
S S65 1 0.38008700 0.58341200 0.99423200 1.0
S S66 1 0.80401200 0.53779000 0.90979300 1.0
S S67 1 0.41995900 0.49852500 0.22580500 1.0
S S68 1 0.08250400 0.52296200 0.56550000 1.0
S S69 1 0.98669400 0.52026200 0.44997500 1.0
S S70 1 0.47755200 0.43310300 0.75256800 1.0
S S71 1 0.13884600 0.43626900 0.06582900 1.0
S S72 1 0.61596000 0.00897300 0.06077500 1.0
S S73 1 0.32961400 0.03793000 0.43363500 1.0
S S74 1 0.06059100 0.11963600 0.75950600 1.0
S S75 1 0.05948300 0.96628700 0.27654400 1.0
S S76 1 0.75601500 0.03168200 0.63068800 1.0
S S77 1 0.35580200 0.93885900 0.94657900 1.0
S S78 1 0.40490000 0.96533500 0.20349500 1.0
S S79 1 0.06972200 0.03444900 0.53581900 1.0
S S80 1 0.72375200 0.05859300 0.87052800 1.0
S S81 1 0.25474900 0.90599300 0.12303600 1.0
S S82 1 0.92303000 0.98041000 0.45184100 1.0
S S83 1 0.56273800 0.00173000 0.80161100 1.0
S S84 1 0.42551500 0.20553000 0.11753400 1.0
S S85 1 0.15424900 0.21780900 0.34372500 1.0
S S86 1 0.99886600 0.15760700 0.97519400 1.0
S S87 1 0.97892400 0.83596900 0.04020400 1.0
S S88 1 0.86312500 0.81678600 0.64268000 1.0
S S89 1 0.62509600 0.73436200 0.83629200 1.0
