导航

HEAS Data Platform · 材料科学计算数据库

ErMg(ZnH4)2

Alexandria ALEX

Alex-ID: agm007181520 · 空间群: P-1 (#2)

基础信息

化学式
ErMg(ZnH4)2
Alex-ID
agm007181520
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
138.48
ų
晶胞参数 a
4.9496
Å
晶胞参数 b
5.1256
Å
晶胞参数 c
5.4994
Å
α 角
84.65
°
β 角
86.33
°
γ 角
87.04
°

组成

元素组成(原子分数)
组成信息
化学式
ErMg(ZnH4)2
Er
1.00 · 8.3%
Mg
1.00 · 8.3%
Zn
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2398
eV/atom
形成能
-0.0894
eV/atom
校正后总能量
-35.7051
eV
原始总能量
-35.7051
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
1.8199
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_493_spg2

分解产物

MgH6 ErH3 MgH2 Zn

计算时间

2025-05-27 08:10:11

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: agm007181520).

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 agm007181520
data_agm007181520
_cell_length_a     4.94959
_cell_length_b     5.12556
_cell_length_c     5.49938
_cell_angle_alpha  84.64759
_cell_angle_beta   86.33408
_cell_angle_gamma  87.04445
_cell_volume       138.47774
_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
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.61967 0.49761 0.19934 1.00000
  Zn2 Zn 0.38033 0.50239 0.80066 1.00000
  H1 H 0.82094 0.22642 0.26443 1.00000
  H2 H 0.33975 0.40890 0.35618 1.00000
  H3 H 0.17906 0.77358 0.73557 1.00000
  H4 H 0.75329 0.07244 0.77302 1.00000
  H5 H 0.24671 0.92756 0.22698 1.00000
  H6 H 0.23875 0.22781 0.76634 1.00000
  H7 H 0.76125 0.77219 0.23366 1.00000
  H8 H 0.66025 0.59110 0.64382 1.00000
获取直接链接