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ZrCoTc

Alexandria ALEX

Alex-ID: agm005698152 · 空间群: Imma (#74)

基础信息

化学式
ZrCoTc
Alex-ID
agm005698152
元素数
3
位点数
6
空间群
Imma (#74)
晶系
orthorhombic
体积
93.56
ų
晶胞参数 a
4.9910
Å
晶胞参数 b
5.1214
Å
晶胞参数 c
5.1214
Å
α 角
59.78
°
β 角
60.84
°
γ 角
60.84
°

组成

元素组成(原子分数)
组成信息
化学式
ZrCoTc
Zr
2.00 · 33.3%
Co
2.00 · 33.3%
Tc
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0181
eV/atom
形成能
-0.2873
eV/atom
校正后总能量
-53.7994
eV
原始总能量
-53.7994
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0037
eV
费米能级态密度
7.6946
总磁矩
0.8280
μB

其他信息

原型 ID

ABC_1865_spg46

分解产物

ZrCo2 ZrTc2

计算时间

2023-06-17 06:07:49.691957

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: agm005698152).

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 agm005698152
data_agm005698152
_cell_length_a     4.99097
_cell_length_b     5.12144
_cell_length_c     5.12144
_cell_angle_alpha  59.77613
_cell_angle_beta   60.83920
_cell_angle_gamma  60.83920
_cell_volume       93.55982
_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
  Zr1 Zr 0.87612 0.37388 0.37388 1.00000
  Zr2 Zr 0.12388 0.62612 0.62612 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.00000 0.00000 1.00000
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