Li2GaPt3

Alexandria ALEX

Alex-ID: agm005693179 · 空间群: P4_132 (#213)

Alexandria Database API

基础信息

化学式

Li2GaPt3

Alex-ID

agm005693179

元素数

位点数

空间群

P4_132 (#213)

晶系

cubic

体积

402.60

Å³

晶胞参数 a

7.3840

晶胞参数 b

7.3840

晶胞参数 c

7.3840

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

Li2GaPt3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.1414

eV/atom

形成能

-0.5573

eV/atom

校正后总能量

-113.8593

原始总能量

-113.8593

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

17.4732

总磁矩

-0.0001

μB

其他信息

原型 ID

AB2C3_205_spg213

分解产物

LiGaPt2 LiPt

计算时间

2023-08-22 07:15:04.433007

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: agm005693179).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005693179
data_agm005693179
_cell_length_a     7.38402
_cell_length_b     7.38402
_cell_length_c     7.38402
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       402.60428
_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 0.51513 0.48487 0.98487 1.00000
  Li2 Li 0.73487 0.73487 0.73487 1.00000
  Li3 Li 0.98487 0.51513 0.48487 1.00000
  Li4 Li 0.48487 0.98487 0.51513 1.00000
  Li5 Li 0.23487 0.76513 0.26513 1.00000
  Li6 Li 0.76513 0.26513 0.23487 1.00000
  Li7 Li 0.26513 0.23487 0.76513 1.00000
  Li8 Li 0.01513 0.01513 0.01513 1.00000
  Ga1 Ga 0.87500 0.12500 0.62500 1.00000
  Ga2 Ga 0.12500 0.62500 0.87500 1.00000
  Ga3 Ga 0.62500 0.87500 0.12500 1.00000
  Ga4 Ga 0.37500 0.37500 0.37500 1.00000
  Pt1 Pt 0.62500 0.36135 0.61135 1.00000
  Pt2 Pt 0.63865 0.11135 0.87500 1.00000
  Pt3 Pt 0.61135 0.62500 0.36135 1.00000
  Pt4 Pt 0.88865 0.37500 0.86135 1.00000
  Pt5 Pt 0.36135 0.61135 0.62500 1.00000
  Pt6 Pt 0.38865 0.12500 0.13865 1.00000
  Pt7 Pt 0.11135 0.87500 0.63865 1.00000
  Pt8 Pt 0.86135 0.88865 0.37500 1.00000
  Pt9 Pt 0.13865 0.38865 0.12500 1.00000
  Pt10 Pt 0.87500 0.63865 0.11135 1.00000
  Pt11 Pt 0.37500 0.86135 0.88865 1.00000
  Pt12 Pt 0.12500 0.13865 0.38865 1.00000

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