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TaCo

Alexandria ALEX

Alex-ID: agm002264232 · 空间群: Cmcm (#63)

基础信息

化学式
TaCo
Alex-ID
agm002264232
元素数
2
位点数
8
空间群
Cmcm (#63)
晶系
orthorhombic
体积
115.82
ų
晶胞参数 a
3.4180
Å
晶胞参数 b
3.8031
Å
晶胞参数 c
9.0752
Å
α 角
90.00
°
β 角
100.95
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TaCo
Co
4.00 · 50.0%
Ta
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.1149
eV/atom
形成能
-0.1341
eV/atom
校正后总能量
-76.9783
eV
原始总能量
-76.9783
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0327
eV
费米能级态密度
8.7506
总磁矩
-0.0052
μB

其他信息

原型 ID

AB_77_spg63

分解产物

TaCo3 Ta7Co6

计算时间

2023-03-25 01:29:07.215852

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: agm002264232).

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 agm002264232
data_agm002264232
_cell_length_a     3.41804
_cell_length_b     3.80308
_cell_length_c     9.07517
_cell_angle_alpha  90.00000
_cell_angle_beta   100.94949
_cell_angle_gamma  90.00000
_cell_volume       115.82157
_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
  Co1 Co 0.05768 0.75000 0.11521 1.00000
  Co2 Co 0.94232 0.25000 0.88479 1.00000
  Co3 Co 0.16584 0.25000 0.33100 1.00000
  Co4 Co 0.83416 0.75000 0.66900 1.00000
  Ta1 Ta 0.43689 0.75000 0.87459 1.00000
  Ta2 Ta 0.30388 0.25000 0.60791 1.00000
  Ta3 Ta 0.69612 0.75000 0.39209 1.00000
  Ta4 Ta 0.56311 0.25000 0.12541 1.00000
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