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Ta8Fe2Sb4Pd

Alexandria ALEX

Alex-ID: agm020168581 · 空间群: I-42m (#121)

Alexandria Database API

基础信息

化学式
Ta8Fe2Sb4Pd
Alex-ID
agm020168581
元素数
4
位点数
15
空间群
I-42m (#121)
晶系
tetragonal
体积
275.67
ų
晶胞参数 a
7.8544
Å
晶胞参数 b
7.8544
Å
晶胞参数 c
7.8544
Å
α 角
95.73
°
β 角
95.73
°
γ 角
143.15
°

组成

元素组成（原子分数）
组成信息
化学式
Ta8Fe2Sb4Pd
Ta
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
0.0646
eV/atom
形成能
-0.1594
eV/atom
校正后总能量
-135.8195
eV
原始总能量
-135.8195
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0110
eV
费米能级态密度
13.1533
总磁矩
0.0005
μB

其他信息

原型 ID

AB2C4D8_128_spg121

分解产物

Ta2Pd Ta7Pd Ta5Sb4 TaFeSb

计算时间

2024-11-07 07:19:38.319364

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: agm020168581).

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 agm020168581
data_agm020168581
_cell_length_a     7.85436
_cell_length_b     7.85436
_cell_length_c     7.85436
_cell_angle_alpha  95.73199
_cell_angle_beta   95.73199
_cell_angle_gamma  143.15393
_cell_volume       275.67288
_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
  Ta1 Ta 0.66294 0.44385 0.62099 1.00000
  Ta2 Ta 0.82286 0.04196 0.37901 1.00000
  Ta3 Ta 0.17714 0.55615 0.21910 1.00000
  Ta4 Ta 0.33706 0.95804 0.78090 1.00000
  Ta5 Ta 0.95804 0.33706 0.78090 1.00000
  Ta6 Ta 0.55615 0.17714 0.21910 1.00000
  Ta7 Ta 0.04196 0.82286 0.37901 1.00000
  Ta8 Ta 0.44385 0.66294 0.62099 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.63287 0.93291 0.00000 1.00000
  Sb2 Sb 0.93291 0.63287 0.00000 1.00000
  Sb3 Sb 0.06709 0.06709 0.69996 1.00000
  Sb4 Sb 0.36713 0.36713 0.30004 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
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