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Ta2Co3Pt4

Alexandria ALEX

Alex-ID: agm005653693 · 空间群: C2/m (#12)

基础信息

化学式
Ta2Co3Pt4
Alex-ID
agm005653693
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
129.97
ų
晶胞参数 a
3.8871
Å
晶胞参数 b
4.7857
Å
晶胞参数 c
8.0502
Å
α 角
73.73
°
β 角
76.03
°
γ 角
66.04
°

组成

元素组成(原子分数)
组成信息
化学式
Ta2Co3Pt4
Ta
2.00 · 22.2%
Co
3.00 · 33.3%
Pt
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0793
eV/atom
形成能
-0.4251
eV/atom
校正后总能量
-73.2548
eV
原始总能量
-73.2548
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0050
eV
费米能级态密度
7.8148
总磁矩
3.9731
μB

其他信息

原型 ID

A2B3C4_298_spg12

分解产物

TaCoPt2 Co

计算时间

2023-06-26 21:47:19.787538

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: agm005653693).

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 agm005653693
data_agm005653693
_cell_length_a     3.88708
_cell_length_b     4.78566
_cell_length_c     8.05023
_cell_angle_alpha  73.73268
_cell_angle_beta   76.02924
_cell_angle_gamma  66.03878
_cell_volume       129.96967
_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 0.32686 0.11307 0.23322 1.00000
  Ta2 Ta 0.67314 0.88693 0.76678 1.00000
  Co1 Co 0.33886 0.77317 0.54912 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Co3 Co 0.66114 0.22683 0.45088 1.00000
  Pt1 Pt 0.66360 0.56186 0.11094 1.00000
  Pt2 Pt 0.01122 0.31394 0.66362 1.00000
  Pt3 Pt 0.98878 0.68606 0.33638 1.00000
  Pt4 Pt 0.33640 0.43814 0.88906 1.00000
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