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TcSb6Ir

Alexandria ALEX

Alex-ID: agm005803211 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
TcSb6Ir
Alex-ID
agm005803211
元素数
3
位点数
16
空间群
C2/m (#12)
晶系
monoclinic
体积
420.80
ų
晶胞参数 a
8.1925
Å
晶胞参数 b
8.1925
Å
晶胞参数 c
8.1606
Å
α 角
109.39
°
β 角
109.63
°
γ 角
109.56
°

组成

元素组成（原子分数）
组成信息
化学式
TcSb6Ir
Tc
2.00 · 12.5%
Sb
12.00 · 75.0%
Ir
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0721
eV/atom
形成能
-0.1074
eV/atom
校正后总能量
-89.6418
eV
原始总能量
-89.6418
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0036
eV
费米能级态密度
16.8564
总磁矩
1.0933
μB

其他信息

原型 ID

ABC6_89_spg12

分解产物

TcSb2 Sb3Ir Sb

计算时间

2023-07-25 05:19:33.453322

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: agm005803211).

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 agm005803211
data_agm005803211
_cell_length_a     8.19249
_cell_length_b     8.19249
_cell_length_c     8.16061
_cell_angle_alpha  109.39001
_cell_angle_beta   109.62509
_cell_angle_gamma  109.55660
_cell_volume       420.80500
_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 0.50000 1.00000
  Tc2 Tc 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.15522 0.66151 0.81673 1.00000
  Sb2 Sb 0.84478 0.33849 0.18327 1.00000
  Sb3 Sb 0.84366 0.66055 0.50421 1.00000
  Sb4 Sb 0.15634 0.33945 0.49579 1.00000
  Sb5 Sb 0.81616 0.15460 0.66034 1.00000
  Sb6 Sb 0.18384 0.84540 0.33966 1.00000
  Sb7 Sb 0.50574 0.84418 0.66034 1.00000
  Sb8 Sb 0.49426 0.15582 0.33966 1.00000
  Sb9 Sb 0.66205 0.81645 0.15519 1.00000
  Sb10 Sb 0.33795 0.18355 0.84481 1.00000
  Sb11 Sb 0.66127 0.50687 0.84481 1.00000
  Sb12 Sb 0.33873 0.49313 0.15519 1.00000
  Ir1 Ir 0.00000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.00000 1.00000
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