Ta3(NiSb)4

Alexandria ALEX

Alex-ID: agm009782862 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式

Ta3(NiSb)4

Alex-ID

agm009782862

元素数

位点数

空间群

P-3m1 (#164)

晶系

trigonal

体积

195.12

Å³

晶胞参数 a

4.4147

晶胞参数 b

4.4049

晶胞参数 c

11.5925

α 角

89.98

β 角

90.03

γ 角

59.95

组成

元素组成（原子分数）

组成信息

化学式

Ta3(NiSb)4

3.00 · 27.3%

4.00 · 36.4%

能量与稳定性

凸包上方能量

0.1918

eV/atom

形成能

-0.0585

eV/atom

校正后总能量

-75.8267

原始总能量

-75.8267

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.4579

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C4_166_spg38

分解产物

Ta5Sb4 NiSb TaNi3

计算时间

2024-04-19 09:33:53.690511

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: agm009782862).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm009782862
data_agm009782862
_cell_length_a     4.41468
_cell_length_b     4.40487
_cell_length_c     11.59248
_cell_angle_alpha  89.98489
_cell_angle_beta   90.03152
_cell_angle_gamma  59.94687
_cell_volume       195.12213
_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 0.00007 0.00005 0.74903 1.00000
  Ta2 Ta 0.99993 0.99995 0.25097 1.00000
  Ta3 Ta 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.66696 0.66644 0.86494 1.00000
  Ni2 Ni 0.66626 0.66637 0.34005 1.00000
  Ni3 Ni 0.33374 0.33363 0.65995 1.00000
  Ni4 Ni 0.33304 0.33356 0.13506 1.00000
  Sb1 Sb 0.33349 0.33309 0.88339 1.00000
  Sb2 Sb 0.66651 0.66691 0.11661 1.00000
  Sb3 Sb 0.33292 0.33345 0.38896 1.00000
  Sb4 Sb 0.66708 0.66655 0.61104 1.00000

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