Ta6Sb2Pd

Alexandria ALEX

Alex-ID: agm002234591 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式

Ta6Sb2Pd

Alex-ID

agm002234591

元素数

位点数

空间群

P-62m (#189)

晶系

hexagonal

体积

171.06

Å³

晶胞参数 a

3.5561

晶胞参数 b

7.4527

晶胞参数 c

7.4527

α 角

120.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ta6Sb2Pd

2.00 · 22.2%

1.00 · 11.1%

6.00 · 66.7%

能量与稳定性

凸包上方能量

0.2676

eV/atom

形成能

0.0928

eV/atom

校正后总能量

-83.7186

原始总能量

-83.7186

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.8110

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6_1_spg189

分解产物

Ta7Pd Ta2Pd Ta5Sb4

计算时间

2018-07-08 15:52:45

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: agm002234591).

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 agm002234591
data_agm002234591
_cell_length_a     3.55613
_cell_length_b     7.45275
_cell_length_c     7.45275
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.05717
_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
  Sb1 Sb 0.50000 0.66667 0.33333 1.00000
  Sb2 Sb 0.50000 0.33333 0.66667 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.50000 0.25415 0.25415 1.00000
  Ta2 Ta 0.50000 0.74585 0.00000 1.00000
  Ta3 Ta 0.50000 0.00000 0.74585 1.00000
  Ta4 Ta 0.00000 0.00000 0.38290 1.00000
  Ta5 Ta 0.00000 0.38290 0.00000 1.00000
  Ta6 Ta 0.00000 0.61710 0.61710 1.00000

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