导航

HEAS Data Platform · 材料科学计算数据库

Li2CrH8Pt

Alexandria ALEX

Alex-ID: agm007228468 · 空间群: P-1 (#2)

基础信息

化学式
Li2CrH8Pt
Alex-ID
agm007228468
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
108.12
ų
晶胞参数 a
4.7212
Å
晶胞参数 b
4.6921
Å
晶胞参数 c
5.6125
Å
α 角
66.93
°
β 角
79.16
°
γ 角
71.39
°

组成

元素组成(原子分数)
组成信息
化学式
Li2CrH8Pt
Li
2.00 · 16.7%
Cr
1.00 · 8.3%
H
8.00 · 66.7%
Pt
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1481
eV/atom
形成能
-0.2079
eV/atom
校正后总能量
-47.9520
eV
原始总能量
-47.9520
eV

电子结构

间接带隙
0.2977
eV
直接带隙
0.8147
eV
费米能级态密度
0.0455
总磁矩
4.0010
μB

其他信息

原型 ID

ABC2D8_194_spg12

分解产物

CrH Li2H6Pt H2

计算时间

2024-01-28 13:53:56.278466

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: agm007228468).

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 agm007228468
data_agm007228468
_cell_length_a     4.72117
_cell_length_b     4.69213
_cell_length_c     5.61247
_cell_angle_alpha  66.93210
_cell_angle_beta   79.15697
_cell_angle_gamma  71.39220
_cell_volume       108.12441
_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 0.55753 0.68186 0.24203 1.00000
  Li2 Li 0.44247 0.31814 0.75797 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  H1 H 0.86704 0.80428 0.87264 1.00000
  H2 H 0.33955 0.77625 0.95429 1.00000
  H3 H 0.03394 0.26999 0.70129 1.00000
  H4 H 0.13296 0.19572 0.12736 1.00000
  H5 H 0.66045 0.22375 0.04571 1.00000
  H6 H 0.96606 0.73001 0.29871 1.00000
  H7 H 0.64038 0.25428 0.46355 1.00000
  H8 H 0.35962 0.74572 0.53645 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
获取直接链接