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LaYCo2

Alexandria ALEX

Alex-ID: agm005771327 · 空间群: Pmc2_1 (#26)

基础信息

化学式
LaYCo2
Alex-ID
agm005771327
元素数
3
位点数
8
空间群
Pmc2_1 (#26)
晶系
orthorhombic
体积
171.88
ų
晶胞参数 a
3.9124
Å
晶胞参数 b
5.7504
Å
晶胞参数 c
7.6397
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LaYCo2
La
2.00 · 25.0%
Y
2.00 · 25.0%
Co
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0542
eV/atom
形成能
-0.1038
eV/atom
校正后总能量
-52.1063
eV
原始总能量
-52.1063
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0039
eV
费米能级态密度
8.9240
总磁矩
0.1967
μB

其他信息

原型 ID

ABC2_538_spg26

分解产物

La7Co3 LaYCo4 Y3Co4

计算时间

2023-07-11 22:20:53.105415

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: agm005771327).

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 agm005771327
data_agm005771327
_cell_length_a     3.91244
_cell_length_b     5.75043
_cell_length_c     7.63966
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.87870
_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
  La1 La 0.50000 0.37178 0.32258 1.00000
  La2 La 0.50000 0.62822 0.82258 1.00000
  Y1 Y 0.00000 0.12617 0.68048 1.00000
  Y2 Y 0.00000 0.87383 0.18048 1.00000
  Co1 Co 0.00000 0.66367 0.52724 1.00000
  Co2 Co 0.00000 0.33633 0.02724 1.00000
  Co3 Co 0.50000 0.85833 0.46970 1.00000
  Co4 Co 0.50000 0.14167 0.96970 1.00000
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