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La3GePt8

Alexandria ALEX

Alex-ID: agm005998370 · 空间群: R3m (#160)

基础信息

化学式
La3GePt8
Alex-ID
agm005998370
元素数
3
位点数
12
空间群
R3m (#160)
晶系
trigonal
体积
242.07
ų
晶胞参数 a
5.5541
Å
晶胞参数 b
5.5541
Å
晶胞参数 c
9.6117
Å
α 角
73.21
°
β 角
73.21
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
La3GePt8
La
3.00 · 25.0%
Ge
1.00 · 8.3%
Pt
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0467
eV/atom
形成能
-0.9233
eV/atom
校正后总能量
-79.1836
eV
原始总能量
-79.1836
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
5.6830
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_29_spg160

分解产物

LaGePt3 LaPt3 La15Pt32

计算时间

2023-09-08 02:24:34.248619

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: agm005998370).

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 agm005998370
data_agm005998370
_cell_length_a     5.55415
_cell_length_b     5.55415
_cell_length_c     9.61174
_cell_angle_alpha  73.20638
_cell_angle_beta   73.20638
_cell_angle_gamma  60.00000
_cell_volume       242.07203
_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 0.61942 0.61942 0.14174 1.00000
  La2 La 0.01422 0.01422 0.95734 1.00000
  La3 La 0.48661 0.48661 0.54015 1.00000
  Ge1 Ge 0.15620 0.15620 0.53140 1.00000
  Pt1 Pt 0.55983 0.05366 0.82668 1.00000
  Pt2 Pt 0.05669 0.56993 0.31668 1.00000
  Pt3 Pt 0.55983 0.55983 0.82668 1.00000
  Pt4 Pt 0.05669 0.05669 0.31668 1.00000
  Pt5 Pt 0.80737 0.80737 0.57790 1.00000
  Pt6 Pt 0.30955 0.30955 0.07136 1.00000
  Pt7 Pt 0.05366 0.55983 0.82668 1.00000
  Pt8 Pt 0.56993 0.05669 0.31668 1.00000
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