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Nb8Fe2Sb4Pd

Alexandria ALEX

Alex-ID: agm005281875 · 空间群: I-42m (#121)

Alexandria Database API

基础信息

化学式
Nb8Fe2Sb4Pd
Alex-ID
agm005281875
元素数
4
位点数
15
空间群
I-42m (#121)
晶系
tetragonal
体积
277.49
ų
晶胞参数 a
7.8738
Å
晶胞参数 b
7.8738
Å
晶胞参数 c
7.8738
Å
α 角
95.72
°
β 角
95.72
°
γ 角
143.19
°

组成

元素组成（原子分数）
组成信息
化学式
Nb8Fe2Sb4Pd
Nb
8.00 · 53.3%
Fe
2.00 · 13.3%
Sb
4.00 · 26.7%
Pd
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.0648
eV/atom
形成能
-0.2708
eV/atom
校正后总能量
-123.2275
eV
原始总能量
-123.2275
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0077
eV
费米能级态密度
13.0800
总磁矩
-0.0007
μB

其他信息

原型 ID

AB2C4D8_128_spg121

分解产物

Nb3Sb Sb8Pd11 NbPd2 NbFeSb

计算时间

2023-05-06 21:39:30.471991

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: agm005281875).

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 agm005281875
data_agm005281875
_cell_length_a     7.87377
_cell_length_b     7.87377
_cell_length_c     7.87377
_cell_angle_alpha  95.71991
_cell_angle_beta   95.71991
_cell_angle_gamma  143.19405
_cell_volume       277.49494
_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
  Nb1 Nb 0.82104 0.03872 0.37814 1.00000
  Nb2 Nb 0.66058 0.44290 0.62186 1.00000
  Nb3 Nb 0.33942 0.96128 0.78232 1.00000
  Nb4 Nb 0.17896 0.55710 0.21768 1.00000
  Nb5 Nb 0.55710 0.17896 0.21768 1.00000
  Nb6 Nb 0.96128 0.33942 0.78232 1.00000
  Nb7 Nb 0.44290 0.66058 0.62186 1.00000
  Nb8 Nb 0.03872 0.82104 0.37814 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.93112 0.63037 0.00000 1.00000
  Sb2 Sb 0.63037 0.93112 0.00000 1.00000
  Sb3 Sb 0.36963 0.36963 0.30076 1.00000
  Sb4 Sb 0.06888 0.06888 0.69924 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
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