EuMg2NiH8

Alexandria ALEX

Alex-ID: agm002216656 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式

EuMg2NiH8

Alex-ID

agm002216656

元素数

位点数

空间群

P-3m1 (#164)

晶系

trigonal

体积

109.04

Å³

晶胞参数 a

4.4129

晶胞参数 b

4.4130

晶胞参数 c

6.4654

α 角

90.00

β 角

90.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

EuMg2NiH8

1.00 · 8.3%

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.0526

eV/atom

形成能

-0.3329

eV/atom

校正后总能量

-49.1605

原始总能量

-49.1605

电子结构

间接带隙

0.0000

直接带隙

0.0109

费米能级态密度

1.7158

总磁矩

6.9650

μB

其他信息

原型 ID

ABC2D8_24_spg164

分解产物

MgH6 Eu(MgH3)2 Eu(NiH3)2 Mg2NiH4

计算时间

2018-11-21 21:54:08

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: agm002216656).

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

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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 agm002216656
data_agm002216656
_cell_length_a     4.41295
_cell_length_b     4.41295
_cell_length_c     6.46535
_cell_angle_alpha  90.00057
_cell_angle_beta   90.00062
_cell_angle_gamma  59.99735
_cell_volume       109.03585
_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
  Eu1 Eu 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.66667 0.66667 0.13638 1.00000
  Mg2 Mg 0.33333 0.33333 0.86362 1.00000
  H1 H 0.83166 0.83167 0.84594 1.00000
  H2 H 0.33668 0.83165 0.84595 1.00000
  H3 H 0.83166 0.33668 0.84595 1.00000
  H4 H 0.16834 0.16833 0.15406 1.00000
  H5 H 0.66332 0.16835 0.15405 1.00000
  H6 H 0.16834 0.66332 0.15405 1.00000
  H7 H 0.66667 0.66667 0.42790 1.00000
  H8 H 0.33333 0.33333 0.57210 1.00000

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