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LiPm2Ga5Co2

Alexandria ALEX

Alex-ID: agm005140791 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
LiPm2Ga5Co2
Alex-ID
agm005140791
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
359.76
ų
晶胞参数 a
4.0750
Å
晶胞参数 b
9.3959
Å
晶胞参数 c
9.3959
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
LiPm2Ga5Co2
Li
2.00 · 10.0%
Pm
4.00 · 20.0%
Ga
10.00 · 50.0%
Co
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0730
eV/atom
形成能
-0.4219
eV/atom
校正后总能量
-90.0570
eV
原始总能量
-90.0570
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.8845
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_50_spg127

分解产物

Li2Ga PmGa2Co PmGa3Co2 PmGa2

计算时间

2022-07-14 22:11:15.766025

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: agm005140791).

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 agm005140791
data_agm005140791
_cell_length_a     4.07503
_cell_length_b     9.39593
_cell_length_c     9.39593
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.75758
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  Pm1 Pm 0.00000 0.68160 0.18160 1.00000
  Pm2 Pm 0.00000 0.31840 0.81840 1.00000
  Pm3 Pm 0.00000 0.18160 0.31840 1.00000
  Pm4 Pm 0.00000 0.81840 0.68160 1.00000
  Ga1 Ga 0.50000 0.21667 0.06269 1.00000
  Ga2 Ga 0.50000 0.78333 0.93731 1.00000
  Ga3 Ga 0.50000 0.06269 0.78333 1.00000
  Ga4 Ga 0.50000 0.71667 0.43731 1.00000
  Ga5 Ga 0.50000 0.93731 0.21667 1.00000
  Ga6 Ga 0.50000 0.28333 0.56269 1.00000
  Ga7 Ga 0.50000 0.56269 0.71667 1.00000
  Ga8 Ga 0.50000 0.43731 0.28333 1.00000
  Ga9 Ga 0.50000 0.50000 0.00000 1.00000
  Ga10 Ga 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.11364 0.61364 1.00000
  Co2 Co 0.00000 0.88636 0.38636 1.00000
  Co3 Co 0.00000 0.61364 0.88636 1.00000
  Co4 Co 0.00000 0.38636 0.11364 1.00000
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