Li2MgReH8

Alexandria ALEX

Alex-ID: agm004912972 · 空间群: Pmmm (#47)

Alexandria Database API

基础信息

化学式

Li2MgReH8

Alex-ID

agm004912972

元素数

位点数

空间群

Pmmm (#47)

晶系

orthorhombic

体积

90.35

Å³

晶胞参数 a

2.9199

晶胞参数 b

4.8332

晶胞参数 c

6.4022

α 角

89.96

β 角

90.00

γ 角

89.93

组成

元素组成（原子分数）

组成信息

化学式

Li2MgReH8

2.00 · 16.7%

1.00 · 8.3%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.1324

eV/atom

形成能

-0.2115

eV/atom

校正后总能量

-46.3265

原始总能量

-46.3265

电子结构

间接带隙

0.0000

直接带隙

0.0036

费米能级态密度

1.2545

总磁矩

0.1859

μB

其他信息

原型 ID

ABC2D8_437_spg47

分解产物

Mg2ReH7 Li3ReH8 LiH

计算时间

2023-01-01 22:27:19.515000

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: agm004912972).

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 agm004912972
data_agm004912972
_cell_length_a     2.91988
_cell_length_b     4.83319
_cell_length_c     6.40218
_cell_angle_alpha  89.95791
_cell_angle_beta   90.00028
_cell_angle_gamma  89.93463
_cell_volume       90.34941
_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 0.49998 0.49973 0.74071 1.00000
  Li2 Li 0.50002 0.50027 0.25929 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  H1 H 0.00022 0.76547 0.20995 1.00000
  H2 H 0.50044 0.77370 0.99982 1.00000
  H3 H 0.99979 0.23466 0.20962 1.00000
  H4 H 0.99978 0.23453 0.79005 1.00000
  H5 H 0.49956 0.22630 0.00018 1.00000
  H6 H 0.00021 0.76534 0.79038 1.00000
  H7 H 0.50059 0.74214 0.50015 1.00000
  H8 H 0.49941 0.25786 0.49985 1.00000

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