Tc2As3
传统材料 TRAMP-ID: mp-8886 · 空间群: P-1 (#2)
基础信息
化学式
Tc2As3
MP-ID
mp-8886
元素数
2
位点数
20
密度
8.4485
g/cm³
体积
330.80
ų
晶胞参数 a
6.6501
Å
晶胞参数 b
6.6375
Å
晶胞参数 c
8.0043
Å
α 角
95.52
°
β 角
101.70
°
γ 角
104.56
°
空间群
P-1
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 |
|---|---|---|---|
| 11.43 | 7.7431 | 4.3 | (0,0,1) |
| 13.95 | 6.3465 | 4.5 | (0,1,0) |
| 15.98 | 5.5463 | 4.8 | (1,0,-1) |
| 16.63 | 5.3308 | 57.0 | (0,1,-1) |
| 19.41 | 4.5728 | 16.8 | (0,1,1) |
| 21.11 | 4.2081 | 1.2 | (1,-1,1) |
| 22.97 | 3.8715 | 1.4 | (0,0,2) |
| 25.01 | 3.5599 | 27.1 | (0,1,-2) |
| 27.68 | 3.2228 | 1.0 | (1,-1,-2) |
| 28.12 | 3.1733 | 1.2 | (0,2,0) |
| 28.54 | 3.1277 | 16.2 | (2,0,0) |
| 28.59 | 3.1221 | 15.8 | (2,-1,-1) |
| 28.70 | 3.1105 | 15.5 | (0,2,-1) |
| 28.82 | 3.0982 | 14.0 | (0,1,2) |
| 32.13 | 2.7857 | 9.4 | (2,-1,1) |
| 32.28 | 2.7731 | 10.9 | (2,0,-2) |
| 33.33 | 2.6885 | 69.8 | (2,0,1) |
| 33.47 | 2.6775 | 67.4 | (2,-1,-2) |
| 33.62 | 2.6654 | 65.2 | (0,2,-2) |
| 34.21 | 2.6214 | 28.6 | (2,-2,0) |
| 34.26 | 2.6175 | 26.7 | (2,1,-1) |
| 34.76 | 2.5810 | 60.6 | (0,0,3) |
| 35.09 | 2.5577 | 7.1 | (1,2,0) |
| 35.34 | 2.5396 | 95.6 | (2,1,0) |
能量属性
形成能/原子
-0.32470
eV/atom
能量/原子
-19.53509
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-19.5351
eV/atom
体积/原子
16.54
ų
c/a 比
1.2036
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
0.0000
μB
磁有序
Unknown
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
组成概览
元素组成（原子分数）
组成信息
主元 / 基质元素
As · 0.600
元素家族
N/A
溶质分数
0.400
间隙分数
0.000
传统材料特征
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.587
家族
Binary Alloy
基质元素
As · 0.600
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-8886
参考引用
The crystal structure and related material properties of Tc2As3 were obtained from the Materials Project database (MP-ID: mp-8886, 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_Tc2As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65010791
_cell_length_b 6.63752992
_cell_length_c 8.00430200
_cell_angle_alpha 95.51669182
_cell_angle_beta 101.69859196
_cell_angle_gamma 104.55957605
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tc2As3
_chemical_formula_sum 'Tc8 As12'
_cell_volume 330.80465085
_cell_formula_units_Z 4
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
Tc Tc0 1 0.91444222 0.42417841 0.14255622 1.0
Tc Tc1 1 0.08555778 0.57582159 0.85744378 1.0
Tc Tc2 1 0.36863445 0.42702350 0.13367776 1.0
Tc Tc3 1 0.63136555 0.57297650 0.86632224 1.0
Tc Tc4 1 0.53025021 0.86335124 0.36471303 1.0
Tc Tc5 1 0.46974979 0.13664876 0.63528697 1.0
Tc Tc6 1 0.08949579 0.87441921 0.37494623 1.0
Tc Tc7 1 0.91050421 0.12558079 0.62505377 1.0
As As8 1 0.73663004 0.59197396 0.34849637 1.0
As As9 1 0.26336996 0.40802604 0.65150363 1.0
As As10 1 0.23575332 0.56513065 0.38419571 1.0
As As11 1 0.76424668 0.43486935 0.61580429 1.0
As As12 1 0.85881884 0.12638314 0.31475494 1.0
As As13 1 0.14118116 0.87361686 0.68524606 1.0
As As14 1 0.37174054 0.15299470 0.32110817 1.0
As As15 1 0.62825946 0.84700530 0.67889183 1.0
As As16 1 0.54540016 0.20634067 0.96414382 1.0
As As17 1 0.45459984 0.79365933 0.03585618 1.0
As As18 1 0.03325288 0.19116621 0.95139683 1.0
As As19 1 0.96674712 0.80883379 0.04860317 1.0
