基础信息
化学式
CaSnS3
MP-ID
mp-866629
元素数
3
位点数
90
密度
3.0978
g/cm³
体积
2,460.24
ų
晶胞参数 a
12.3225
Å
晶胞参数 b
13.0018
Å
晶胞参数 c
17.1905
Å
α 角
100.90
°
β 角
86.55
°
γ 角
114.51
°
空间群
P-1
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 |
|---|---|---|---|
| 7.60 | 11.6354 | 10.4 | (0,1,0) |
| 7.89 | 11.2095 | 4.0 | (1,0,0) |
| 8.40 | 10.5220 | 8.3 | (1,-1,0) |
| 9.24 | 9.5700 | 2.6 | (1,-1,1) |
| 9.56 | 9.2512 | 29.2 | (1,0,1) |
| 10.48 | 8.4385 | 4.3 | (0,0,2) |
| 10.53 | 8.4015 | 3.6 | (1,-1,-1) |
| 11.79 | 7.5057 | 4.9 | (0,1,-2) |
| 13.03 | 6.7951 | 5.9 | (1,1,0) |
| 13.26 | 6.6768 | 14.6 | (1,0,2) |
| 13.98 | 6.3339 | 33.9 | (1,-2,1) |
| 14.03 | 6.3109 | 3.4 | (0,1,2) |
| 14.62 | 6.0609 | 9.0 | (1,1,1) |
| 15.01 | 5.9032 | 11.1 | (2,-1,1) |
| 15.23 | 5.8177 | 3.1 | (0,2,0) |
| 15.73 | 5.6330 | 35.0 | (2,-1,-1) |
| 15.75 | 5.6257 | 11.1 | (0,0,3) |
| 15.82 | 5.6030 | 4.3 | (1,-2,-1) |
| 15.85 | 5.5906 | 4.4 | (1,-2,2) |
| 16.56 | 5.3518 | 1.1 | (2,0,-1) |
| 16.77 | 5.2870 | 9.4 | (2,0,1) |
| 16.85 | 5.2610 | 10.8 | (2,-2,0) |
| 16.88 | 5.2536 | 1.0 | (0,2,-2) |
| 16.91 | 5.2420 | 2.1 | (2,-2,1) |
能量属性
形成能/原子
-1.20387
eV/atom
能量/原子
-4.88934
eV/atom
凸包距离
0.1838
eV/atom
未修正能量
-4.5875
eV/atom
体积/原子
27.34
ų
c/a 比
1.3951
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
0.0500
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 · 0.600
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-866629
参考引用
The crystal structure and related material properties of CaSnS3 were obtained from the Materials Project database (MP-ID: mp-866629, 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 12.32244500
_cell_length_b 13.00183032
_cell_length_c 17.19045021
_cell_angle_alpha 100.89577021
_cell_angle_beta 86.54603308
_cell_angle_gamma 114.51282350
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSnS3
_chemical_formula_sum 'Ca18 Sn18 S54'
_cell_volume 2460.23574388
_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 0.44393800 0.89452400 0.11209500 1.0
Ca Ca1 1 0.55606200 0.10547600 0.88790500 1.0
Ca Ca2 1 0.68189200 0.89285800 0.74873500 1.0
Ca Ca3 1 0.31810800 0.10714200 0.25126500 1.0
Ca Ca4 1 0.03618200 0.82163600 0.36290400 1.0
Ca Ca5 1 0.96381800 0.17836400 0.63709600 1.0
Ca Ca6 1 0.38102900 0.37181800 0.04374200 1.0
Ca Ca7 1 0.61897100 0.62818200 0.95625800 1.0
Ca Ca8 1 0.76617800 0.44614300 0.75284900 1.0
Ca Ca9 1 0.23382200 0.55385700 0.24715100 1.0
Ca Ca10 1 0.09762300 0.37932700 0.46892600 1.0
Ca Ca11 1 0.90237700 0.62067300 0.53107400 1.0
Ca Ca12 1 0.22090700 0.00987700 0.99860100 1.0
Ca Ca13 1 0.77909300 0.99012300 0.00139900 1.0
Ca Ca14 1 0.51629500 0.04535800 0.62826200 1.0
Ca Ca15 1 0.48370500 0.95464200 0.37173800 1.0
Ca Ca16 1 0.91236600 0.07737000 0.30309900 1.0
Ca Ca17 1 0.08763400 0.92263000 0.69690100 1.0
Sn Sn18 1 0.43166600 0.24248600 0.77407600 1.0
Sn Sn19 1 0.56833400 0.75751400 0.22592400 1.0
Sn Sn20 1 0.74987200 0.28699600 0.48847800 1.0
Sn Sn21 1 0.25012800 0.71300400 0.51152200 1.0
Sn Sn22 1 0.01161500 0.29388500 0.11724700 1.0
Sn Sn23 1 0.98838500 0.70611500 0.88275300 1.0
Sn Sn24 1 0.16677100 0.46801400 0.93924100 1.0
Sn Sn25 1 0.83322900 0.53198600 0.06075900 1.0
Sn Sn26 1 0.51704000 0.44466900 0.60729100 1.0
Sn Sn27 1 0.48296000 0.55533100 0.39270900 1.0
Sn Sn28 1 0.85760500 0.52018900 0.31212200 1.0
Sn Sn29 1 0.14239500 0.47981100 0.68787800 1.0
Sn Sn30 1 0.31598000 0.79951800 0.83110200 1.0
Sn Sn31 1 0.68402000 0.20048200 0.16889800 1.0
Sn Sn32 1 0.71828000 0.85283300 0.51067300 1.0
Sn Sn33 1 0.28172000 0.14716700 0.48932700 1.0
Sn Sn34 1 0.00371400 0.78097100 0.12486400 1.0
Sn Sn35 1 0.99628600 0.21902900 0.87513600 1.0
S S36 1 0.62108300 0.22081000 0.75850900 1.0
S S37 1 0.37891700 0.77919000 0.24149100 1.0
S S38 1 0.88273100 0.19149900 0.47925600 1.0
S S39 1 0.11726900 0.80850100 0.52074400 1.0
S S40 1 0.25129800 0.21723400 0.14700900 1.0
S S41 1 0.74870200 0.78276600 0.85299100 1.0
S S42 1 0.38495600 0.20453200 0.90856200 1.0
S S43 1 0.61504400 0.79546800 0.09143800 1.0
S S44 1 0.73690400 0.44025900 0.59309100 1.0
S S45 1 0.26309600 0.55974100 0.40690900 1.0
S S46 1 0.83388800 0.11693000 0.16267200 1.0
S S47 1 0.16611200 0.88307000 0.83732800 1.0
S S48 1 0.31347600 0.09864900 0.66291800 1.0
S S49 1 0.68652400 0.90135100 0.33708200 1.0
S S50 1 0.54706300 0.15613100 0.48578000 1.0
S S51 1 0.45293700 0.84386900 0.51422000 1.0
S S52 1 0.08300900 0.32175800 0.25167400 1.0
S S53 1 0.91699100 0.67824200 0.74832600 1.0
S S54 1 0.14326800 0.65410900 0.94097300 1.0
S S55 1 0.85673200 0.34589100 0.05902700 1.0
S S56 1 0.62039000 0.68014700 0.63762600 1.0
S S57 1 0.37961000 0.31985300 0.36237400 1.0
S S58 1 0.80292800 0.65517200 0.40107500 1.0
S S59 1 0.19707200 0.34482800 0.59892500 1.0
S S60 1 0.37153100 0.49120200 0.92579900 1.0
S S61 1 0.62846900 0.50879800 0.07420100 1.0
S S62 1 0.51981800 0.44685900 0.75792200 1.0
S S63 1 0.48018200 0.55314100 0.24207800 1.0
S S64 1 0.04273500 0.62926000 0.25430600 1.0
S S65 1 0.95726500 0.37074000 0.74569400 1.0
S S66 1 0.19087500 0.46275200 0.08322800 1.0
S S67 1 0.80912500 0.53724800 0.91677200 1.0
S S68 1 0.31848600 0.61375400 0.76449700 1.0
S S69 1 0.68151400 0.38624600 0.23550300 1.0
S S70 1 0.90205600 0.42196000 0.40816000 1.0
S S71 1 0.09794400 0.57804000 0.59184000 1.0
S S72 1 0.40063100 0.91367200 0.95758200 1.0
S S73 1 0.59936900 0.08632800 0.04241800 1.0
S S74 1 0.72985100 0.01445900 0.62414000 1.0
S S75 1 0.27014900 0.98554100 0.37586000 1.0
S S76 1 0.92412200 0.86379900 0.23844200 1.0
S S77 1 0.07587800 0.13620100 0.76155800 1.0
S S78 1 0.46902600 0.92279700 0.75342800 1.0
S S79 1 0.53097400 0.07720300 0.24657200 1.0
S S80 1 0.94000800 0.96756300 0.45212000 1.0
S S81 1 0.05999200 0.03243700 0.54788000 1.0
S S82 1 0.21584200 0.90209200 0.13189600 1.0
S S83 1 0.78415800 0.09790800 0.86810400 1.0
S S84 1 0.59926600 0.80982200 0.89587100 1.0
S S85 1 0.40073400 0.19017800 0.10412900 1.0
S S86 1 0.80215000 0.77069900 0.61674600 1.0
S S87 1 0.19785000 0.22930100 0.38325400 1.0
S S88 1 0.96624300 0.84763900 0.00088900 1.0
S S89 1 0.03375700 0.15236100 0.99911100 1.0
