基础信息
化学式
Tl3(V3S4)8
MP-ID
mp-677069
元素数
3
位点数
59
密度
4.6372
g/cm³
体积
1,024.78
ų
晶胞参数 a
9.1808
Å
晶胞参数 b
9.4156
Å
晶胞参数 c
12.0531
Å
α 角
92.65
°
β 角
96.14
°
γ 角
97.65
°
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 |
|---|---|---|---|
| 7.39 | 11.9614 | 2.6 | (0,0,1) |
| 9.50 | 9.3143 | 2.3 | (0,1,0) |
| 9.78 | 9.0396 | 1.2 | (1,0,0) |
| 11.58 | 7.6440 | 15.3 | (1,0,-1) |
| 11.68 | 7.5778 | 7.2 | (0,1,-1) |
| 12.40 | 7.1397 | 8.7 | (0,1,1) |
| 12.66 | 6.9906 | 9.2 | (1,-1,0) |
| 12.93 | 6.8455 | 11.0 | (1,0,1) |
| 14.40 | 6.1498 | 1.5 | (1,-1,-1) |
| 14.57 | 6.0784 | 7.9 | (1,1,0) |
| 14.81 | 5.9807 | 3.3 | (0,0,2) |
| 14.95 | 5.9273 | 4.1 | (1,-1,1) |
| 15.56 | 5.6943 | 25.8 | (1,1,-1) |
| 16.81 | 5.2727 | 15.7 | (1,0,-2) |
| 17.12 | 5.1791 | 21.3 | (0,1,-2) |
| 19.06 | 4.6571 | 2.8 | (0,2,0) |
| 19.12 | 4.6425 | 4.7 | (1,-1,-2) |
| 19.57 | 4.5363 | 3.4 | (1,1,-2) |
| 19.64 | 4.5198 | 3.5 | (2,0,0) |
| 19.94 | 4.4524 | 3.1 | (1,-1,2) |
| 20.03 | 4.4327 | 20.8 | (0,2,-1) |
| 20.19 | 4.3974 | 14.1 | (2,0,-1) |
| 20.20 | 4.3962 | 3.1 | (1,-2,0) |
| 20.62 | 4.3083 | 4.3 | (2,-1,0) |
能量属性
形成能/原子
-0.88767
eV/atom
能量/原子
-6.94742
eV/atom
凸包距离
0.4004
eV/atom
未修正能量
-6.6746
eV/atom
体积/原子
17.37
ų
c/a 比
1.3129
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
Yes
总磁矩
36.9166
μB
磁有序
FiM
磁性位点数
24
磁化强度/体积
0.036020
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 · 0.542
元素家族
N/A
溶质分数
0.458
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.378
家族
S-rich Multi-Component
基质元素
S · 0.542
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-677069
参考引用
The crystal structure and related material properties of Tl3(V3S4)8 were obtained from the Materials Project database (MP-ID: mp-677069, 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_Tl3(V3S4)8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.18082700
_cell_length_b 9.41561989
_cell_length_c 12.05310721
_cell_angle_alpha 92.64926413
_cell_angle_beta 96.13869027
_cell_angle_gamma 97.64842254
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3(V3S4)8
_chemical_formula_sum 'Tl3 V24 S32'
_cell_volume 1024.78431361
_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
Tl Tl0 1 0.95372500 0.94816800 0.07082700 1.0
Tl Tl1 1 0.54138100 0.56566900 0.43559300 1.0
Tl Tl2 1 0.30936800 0.29522400 0.68865000 1.0
V V3 1 0.33393800 0.94487800 0.00269600 1.0
V V4 1 0.10204400 0.63952600 0.96860800 1.0
V V5 1 0.40116500 0.37833100 0.02568600 1.0
V V6 1 0.37486000 0.31959300 0.24657000 1.0
V V7 1 0.76466800 0.05814900 0.28762400 1.0
V V8 1 0.39729300 0.86132100 0.25822500 1.0
V V9 1 0.06516600 0.65896200 0.25500300 1.0
V V10 1 0.73080300 0.41735300 0.17694300 1.0
V V11 1 0.10760000 0.21386700 0.26953800 1.0
V V12 1 0.14378700 0.09326600 0.46006300 1.0
V V13 1 0.53515800 0.85781700 0.57790200 1.0
V V14 1 0.12225200 0.55193100 0.46920800 1.0
V V15 1 0.81420500 0.38520500 0.48308600 1.0
V V16 1 0.52808800 0.12504500 0.48593800 1.0
V V17 1 0.92333600 0.85387600 0.51505500 1.0
V V18 1 0.85180900 0.94116500 0.75595600 1.0
V V19 1 0.14021000 0.60921100 0.76761800 1.0
V V20 1 0.86629100 0.24739700 0.70137500 1.0
V V21 1 0.63659600 0.25087900 0.82919500 1.0
V V22 1 0.30390700 0.85211100 0.73589400 1.0
V V23 1 0.66872500 0.60685700 0.76604100 1.0
V V24 1 0.58575400 0.66303100 0.00835400 1.0
V V25 1 0.96115500 0.38575600 0.00818000 1.0
V V26 1 0.65494000 0.02878400 0.95827400 1.0
S S27 1 0.87508300 0.60130500 0.08641100 1.0
S S28 1 0.27080800 0.17039800 0.08721300 1.0
S S29 1 0.57108900 0.90733100 0.11879100 1.0
S S30 1 0.15202600 0.44132500 0.18542800 1.0
S S31 1 0.61028800 0.25717600 0.02870800 1.0
S S32 1 0.19631900 0.79303400 0.12516800 1.0
S S33 1 0.51247000 0.54105700 0.17077700 1.0
S S34 1 0.88526300 0.23048900 0.16035100 1.0
S S35 1 0.62527900 0.27105800 0.32959200 1.0
S S36 1 0.98104900 0.91293700 0.33313300 1.0
S S37 1 0.28198500 0.70953700 0.38123100 1.0
S S38 1 0.93923700 0.21085300 0.40872200 1.0
S S39 1 0.31636500 0.07980100 0.32286400 1.0
S S40 1 0.88917200 0.57996900 0.37837100 1.0
S S41 1 0.25828100 0.34918900 0.42508200 1.0
S S42 1 0.61099200 0.92137600 0.40351100 1.0
S S43 1 0.33340500 0.99951400 0.57484900 1.0
S S44 1 0.75438000 0.74826400 0.62361900 1.0
S S45 1 0.03443600 0.42427100 0.62193500 1.0
S S46 1 0.10701600 0.73966800 0.60459000 1.0
S S47 1 0.65833200 0.07201300 0.67263700 1.0
S S48 1 0.65945900 0.37649900 0.63491600 1.0
S S49 1 0.00251400 0.06811300 0.63102300 1.0
S S50 1 0.42498800 0.66354700 0.66991900 1.0
S S51 1 0.07984200 0.84283600 0.84668500 1.0
S S52 1 0.52841300 0.45815200 0.87428800 1.0
S S53 1 0.86614600 0.17059800 0.88675400 1.0
S S54 1 0.34555600 0.71498700 0.90927500 1.0
S S55 1 0.90102500 0.52051400 0.83506600 1.0
S S56 1 0.43660400 0.05307000 0.84916900 1.0
S S57 1 0.70905200 0.81225000 0.88446600 1.0
S S58 1 0.17739500 0.41799900 0.91485300 1.0
