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TaZnCo

Alexandria ALEX

Alex-ID: agm005671723 · 空间群: Cmcm (#63)

基础信息

化学式
TaZnCo
Alex-ID
agm005671723
元素数
3
位点数
6
空间群
Cmcm (#63)
晶系
orthorhombic
体积
84.52
ų
晶胞参数 a
4.0364
Å
晶胞参数 b
4.6732
Å
晶胞参数 c
4.9679
Å
α 角
90.00
°
β 角
90.00
°
γ 角
115.59
°

组成

元素组成(原子分数)
组成信息
化学式
TaZnCo
Ta
2.00 · 33.3%
Zn
2.00 · 33.3%
Co
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0202
eV/atom
形成能
-0.1649
eV/atom
校正后总能量
-41.4985
eV
原始总能量
-41.4985
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0379
eV
费米能级态密度
3.9531
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_7930_spg63

分解产物

TaZnCo2 Zn53Co7 Ta2Co

计算时间

2023-06-17 06:06:52.125638

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: agm005671723).

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 agm005671723
data_agm005671723
_cell_length_a     4.03644
_cell_length_b     4.67317
_cell_length_c     4.96790
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.58656
_cell_volume       84.51958
_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 0.20316 0.40633 0.75000 1.00000
  Ta2 Ta 0.79684 0.59367 0.25000 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.50000 0.00000 0.00000 1.00000
  Co1 Co 0.11313 0.22625 0.25000 1.00000
  Co2 Co 0.88687 0.77375 0.75000 1.00000
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