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Tc3Sb5As

Alexandria ALEX

Alex-ID: agm005963398 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
Tc3Sb5As
Alex-ID
agm005963398
元素数
3
位点数
18
空间群
P2/m (#10)
晶系
monoclinic
体积
401.99
ų
晶胞参数 a
3.2530
Å
晶胞参数 b
6.0952
Å
晶胞参数 c
20.2909
Å
α 角
92.34
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tc3Sb5As
Tc
6.00 · 33.3%
Sb
10.00 · 55.6%
As
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0279
eV/atom
形成能
-0.0384
eV/atom
校正后总能量
-113.4108
eV
原始总能量
-113.4108
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0218
eV
费米能级态密度
12.1762
总磁矩
1.9575
μB

其他信息

原型 ID

AB3C5_13_spg10

分解产物

TcSb2 Sb Tc2As3

计算时间

2023-07-31 18:59:43.118852

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005963398).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005963398
data_agm005963398
_cell_length_a     3.25305
_cell_length_b     6.09524
_cell_length_c     20.29095
_cell_angle_alpha  92.34093
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       401.99498
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.00000 0.02172 0.67257 1.00000
  Tc3 Tc 0.00000 0.97828 0.32743 1.00000
  Tc4 Tc 0.50000 0.48910 0.82989 1.00000
  Tc5 Tc 0.50000 0.50000 0.50000 1.00000
  Tc6 Tc 0.50000 0.51090 0.17011 1.00000
  Sb1 Sb 0.50000 0.70615 0.71417 1.00000
  Sb2 Sb 0.50000 0.69013 0.04796 1.00000
  Sb3 Sb 0.50000 0.67704 0.38020 1.00000
  Sb4 Sb 0.00000 0.78290 0.88746 1.00000
  Sb5 Sb 0.00000 0.82370 0.54820 1.00000
  Sb6 Sb 0.00000 0.17630 0.45180 1.00000
  Sb7 Sb 0.00000 0.21710 0.11254 1.00000
  Sb8 Sb 0.50000 0.30987 0.95204 1.00000
  Sb9 Sb 0.50000 0.32296 0.61980 1.00000
  Sb10 Sb 0.50000 0.29385 0.28583 1.00000
  As1 As 0.00000 0.76077 0.22506 1.00000
  As2 As 0.00000 0.23923 0.77494 1.00000
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