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Tm3Sb4Ir3

Alexandria ALEX

Alex-ID: agm005682138 · 空间群: I-43d (#220)

Alexandria Database API

基础信息

化学式
Tm3Sb4Ir3
Alex-ID
agm005682138
元素数
3
位点数
20
空间群
I-43d (#220)
晶系
cubic
体积
459.63
ų
晶胞参数 a
8.4206
Å
晶胞参数 b
8.4206
Å
晶胞参数 c
8.4206
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Tm3Sb4Ir3
Tm
6.00 · 30.0%
Sb
8.00 · 40.0%
Ir
6.00 · 30.0%

能量与稳定性

凸包上方能量
0.0716
eV/atom
形成能
-0.7501
eV/atom
校正后总能量
-127.9759
eV
原始总能量
-127.9759
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
19.4248
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C4_1_spg220

分解产物

TmSbIr TmSb Sb2Ir

计算时间

2023-06-29 08:58:33.100891

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: agm005682138).

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 agm005682138
data_agm005682138
_cell_length_a     8.42063
_cell_length_b     8.42063
_cell_length_c     8.42063
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       459.63406
_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
  Tm1 Tm 0.62500 0.75000 0.87500 1.00000
  Tm2 Tm 0.87500 0.25000 0.62500 1.00000
  Tm3 Tm 0.12500 0.37500 0.25000 1.00000
  Tm4 Tm 0.37500 0.12500 0.75000 1.00000
  Tm5 Tm 0.25000 0.87500 0.12500 1.00000
  Tm6 Tm 0.75000 0.62500 0.37500 1.00000
  Sb1 Sb 1.00000 1.00000 0.35473 1.00000
  Sb2 Sb 0.50000 0.35473 0.50000 1.00000
  Sb3 Sb 0.64527 0.14527 0.14527 1.00000
  Sb4 Sb 1.00000 1.00000 0.85473 1.00000
  Sb5 Sb 0.85473 0.50000 1.00000 1.00000
  Sb6 Sb 0.50000 0.85473 0.50000 1.00000
  Sb7 Sb 0.35473 0.50000 1.00000 1.00000
  Sb8 Sb 0.14527 0.64527 0.64527 1.00000
  Ir1 Ir 0.12500 0.75000 0.37500 1.00000
  Ir2 Ir 0.37500 0.25000 0.12500 1.00000
  Ir3 Ir 0.62500 0.87500 0.25000 1.00000
  Ir4 Ir 0.87500 0.62500 0.75000 1.00000
  Ir5 Ir 0.25000 0.37500 0.62500 1.00000
  Ir6 Ir 0.75000 0.12500 0.87500 1.00000
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