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PaTiCo

Alexandria ALEX

Alex-ID: agm005682030 · 空间群: Imma (#74)

基础信息

化学式
PaTiCo
Alex-ID
agm005682030
元素数
3
位点数
6
空间群
Imma (#74)
晶系
orthorhombic
体积
102.71
ų
晶胞参数 a
5.1591
Å
晶胞参数 b
5.1591
Å
晶胞参数 c
5.1591
Å
α 角
98.38
°
β 角
113.61
°
γ 角
116.98
°

组成

元素组成(原子分数)
组成信息
化学式
PaTiCo
Pa
2.00 · 33.3%
Ti
2.00 · 33.3%
Co
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0937
eV/atom
形成能
-0.1998
eV/atom
校正后总能量
-50.2339
eV
原始总能量
-50.2338
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0193
eV
费米能级态密度
8.7183
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_63_spg74

分解产物

Ti PaCo

计算时间

2023-06-18 13:00:26.559108

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: agm005682030).

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 agm005682030
data_agm005682030
_cell_length_a     5.15905
_cell_length_b     5.15905
_cell_length_c     5.15905
_cell_angle_alpha  98.37899
_cell_angle_beta   113.61183
_cell_angle_gamma  116.98399
_cell_volume       102.70812
_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
  Pa1 Pa 0.25000 0.10231 0.35231 1.00000
  Pa2 Pa 0.75000 0.89769 0.64769 1.00000
  Ti1 Ti 0.00000 0.50000 0.50000 1.00000
  Ti2 Ti 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
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