基础信息
化学式
Tl4Sn5S12
MP-ID
mp-694158
元素数
3
位点数
42
密度
5.2035
g/cm³
体积
1,146.20
ų
晶胞参数 a
7.5040
Å
晶胞参数 b
9.8748
Å
晶胞参数 c
17.3679
Å
α 角
105.00
°
β 角
90.12
°
γ 角
111.92
°
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 |
|---|---|---|---|
| 5.30 | 16.6741 | 4.5 | (0,0,1) |
| 12.42 | 7.1277 | 59.1 | (0,1,-2) |
| 13.37 | 6.6248 | 2.0 | (1,-1,1) |
| 14.39 | 6.1549 | 2.5 | (1,0,1) |
| 14.45 | 6.1318 | 1.0 | (1,-1,-1) |
| 15.77 | 5.6192 | 2.7 | (1,-1,2) |
| 15.95 | 5.5580 | 2.5 | (0,0,3) |
| 16.57 | 5.3492 | 1.6 | (0,1,2) |
| 17.54 | 5.0574 | 1.3 | (1,0,2) |
| 18.83 | 4.7124 | 10.8 | (1,-2,1) |
| 19.15 | 4.6353 | 2.4 | (1,1,0) |
| 19.27 | 4.6050 | 2.8 | (1,-2,0) |
| 19.38 | 4.5797 | 13.3 | (0,2,-1) |
| 19.75 | 4.4957 | 18.8 | (1,1,-2) |
| 19.87 | 4.4677 | 11.0 | (1,-2,2) |
| 20.02 | 4.4352 | 7.1 | (0,2,-2) |
| 20.19 | 4.3974 | 8.7 | (0,2,0) |
| 20.87 | 4.2558 | 100.0 | (0,1,-4) |
| 21.11 | 4.2080 | 18.0 | (1,-2,-1) |
| 21.32 | 4.1685 | 11.0 | (0,0,4) |
| 21.58 | 4.1172 | 1.5 | (1,0,3) |
| 21.99 | 4.0426 | 4.1 | (0,2,-3) |
| 22.09 | 4.0248 | 9.2 | (1,1,-3) |
| 22.20 | 4.0044 | 9.7 | (1,-2,3) |
能量属性
形成能/原子
1.09451
eV/atom
能量/原子
-2.67608
eV/atom
凸包距离
1.7685
eV/atom
未修正能量
-2.3887
eV/atom
体积/原子
27.29
ų
c/a 比
2.3145
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
0.0011
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 · 0.571
元素家族
N/A
溶质分数
0.429
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.319
家族
S-rich Multi-Component
基质元素
S · 0.571
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-694158
参考引用
The crystal structure and related material properties of Tl4Sn5S12 were obtained from the Materials Project database (MP-ID: mp-694158, 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_Tl4Sn5S12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50399200
_cell_length_b 9.87483567
_cell_length_c 17.36787709
_cell_angle_alpha 104.99746001
_cell_angle_beta 90.12190294
_cell_angle_gamma 111.92491564
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl4Sn5S12
_chemical_formula_sum 'Tl8 Sn10 S24'
_cell_volume 1146.19848277
_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
Tl Tl0 1 0.31260800 0.35766200 0.70198300 1.0
Tl Tl1 1 0.68739200 0.64233800 0.29801700 1.0
Tl Tl2 1 0.10140700 0.75321600 0.85466400 1.0
Tl Tl3 1 0.89859300 0.24678400 0.14533600 1.0
Tl Tl4 1 0.41740600 0.92756800 0.61265400 1.0
Tl Tl5 1 0.58259400 0.07243200 0.38734600 1.0
Tl Tl6 1 0.62462400 0.80374700 0.85683200 1.0
Tl Tl7 1 0.37537600 0.19625300 0.14316800 1.0
Sn Sn8 1 0.68314700 0.40937500 0.58249700 1.0
Sn Sn9 1 0.31685300 0.59062500 0.41750300 1.0
Sn Sn10 1 0.01777100 0.12910200 0.59724400 1.0
Sn Sn11 1 0.98222900 0.87089800 0.40275600 1.0
Sn Sn12 1 0.88446200 0.57182600 0.72998600 1.0
Sn Sn13 1 0.11553800 0.42817400 0.27001400 1.0
Sn Sn14 1 0.68758900 0.23233700 0.94751000 1.0
Sn Sn15 1 0.31241100 0.76766300 0.05249000 1.0
Sn Sn16 1 0.18471300 0.23507400 0.94212300 1.0
Sn Sn17 1 0.81528700 0.76492600 0.05787700 1.0
S S18 1 0.47158300 0.63227300 0.52190600 1.0
S S19 1 0.52841700 0.36772700 0.47809400 1.0
S S20 1 0.01213200 0.61644900 0.54555300 1.0
S S21 1 0.98786800 0.38355100 0.45444700 1.0
S S22 1 0.73051200 0.31963900 0.72150100 1.0
S S23 1 0.26948800 0.68036100 0.27849900 1.0
S S24 1 0.33036200 0.09764800 0.67282100 1.0
S S25 1 0.66963800 0.90235200 0.32717900 1.0
S S26 1 0.88197900 0.86608900 0.59270400 1.0
S S27 1 0.11802100 0.13391100 0.40729600 1.0
S S28 1 0.81043700 0.09816100 0.67068200 1.0
S S29 1 0.18956300 0.90183900 0.32931800 1.0
S S30 1 0.21046100 0.55603100 0.79813700 1.0
S S31 1 0.78953900 0.44396900 0.20186300 1.0
S S32 1 0.33742900 0.09823100 0.90801400 1.0
S S33 1 0.66257100 0.90176900 0.09198600 1.0
S S34 1 0.69342500 0.55729600 0.80325300 1.0
S S35 1 0.30657500 0.44270400 0.19674700 1.0
S S36 1 0.96189500 0.66364000 0.00798400 1.0
S S37 1 0.03810500 0.33636000 0.99201600 1.0
S S38 1 0.46995800 0.64506700 0.01685200 1.0
S S39 1 0.53004200 0.35493300 0.98314800 1.0
S S40 1 0.17035400 0.90683800 0.08759200 1.0
S S41 1 0.82964600 0.09316200 0.91240800 1.0
