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FeSb6Pt

Alexandria ALEX

Alex-ID: agm005801082 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
FeSb6Pt
Alex-ID
agm005801082
元素数
3
位点数
16
空间群
C2/m (#12)
晶系
monoclinic
体积
402.11
ų
晶胞参数 a
8.0396
Å
晶胞参数 b
8.0396
Å
晶胞参数 c
8.0677
Å
α 角
109.34
°
β 角
109.42
°
γ 角
109.51
°

组成

元素组成（原子分数）
组成信息
化学式
FeSb6Pt
Fe
2.00 · 12.5%
Sb
12.00 · 75.0%
Pt
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.2403
eV/atom
校正后总能量
-82.4150
eV
原始总能量
-82.4150
eV

电子结构

间接带隙
0.0595
eV
直接带隙
0.0595
eV
费米能级态密度
-0.0059
总磁矩
0.0002
μB

其他信息

原型 ID

ABC6_89_spg12

分解产物

FeSb6Pt

计算时间

2023-07-24 19:36:05.351435

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: agm005801082).

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 agm005801082
data_agm005801082
_cell_length_a     8.03964
_cell_length_b     8.03964
_cell_length_c     8.06768
_cell_angle_alpha  109.34050
_cell_angle_beta   109.42010
_cell_angle_gamma  109.51246
_cell_volume       402.11478
_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
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.15117 0.64968 0.80085 1.00000
  Sb2 Sb 0.84883 0.35032 0.19915 1.00000
  Sb3 Sb 0.83959 0.67561 0.51520 1.00000
  Sb4 Sb 0.16041 0.32439 0.48480 1.00000
  Sb5 Sb 0.81889 0.14636 0.65177 1.00000
  Sb6 Sb 0.18111 0.85364 0.34823 1.00000
  Sb7 Sb 0.50542 0.83289 0.65177 1.00000
  Sb8 Sb 0.49458 0.16711 0.34823 1.00000
  Sb9 Sb 0.67334 0.81857 0.16638 1.00000
  Sb10 Sb 0.32666 0.18143 0.83362 1.00000
  Sb11 Sb 0.65219 0.50696 0.83362 1.00000
  Sb12 Sb 0.34781 0.49304 0.16638 1.00000
  Pt1 Pt 0.00000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.00000 1.00000
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