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ErPu6Mg2H

Alexandria ALEX

Alex-ID: agm007703605 · 空间群: P1 (#1)

基础信息

化学式
ErPu6Mg2H
Alex-ID
agm007703605
元素数
4
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
212.93
ų
晶胞参数 a
5.3303
Å
晶胞参数 b
6.1866
Å
晶胞参数 c
7.3242
Å
α 角
66.90
°
β 角
74.50
°
γ 角
89.22
°

组成

元素组成(原子分数)
组成信息
化学式
ErPu6Mg2H
Er
1.00 · 10.0%
Pu
6.00 · 60.0%
Mg
2.00 · 20.0%
H
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.2355
eV/atom
形成能
0.1051
eV/atom
校正后总能量
-95.9325
eV
原始总能量
-95.9325
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0038
eV
费米能级态密度
22.4588
总磁矩
0.1614
μB

其他信息

原型 ID

ABC2D6_1254_spg8

分解产物

ErMg7 ErMg3 ErH2 Pu

计算时间

2024-03-06 09:05:46.026923

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: agm007703605).

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 agm007703605
data_agm007703605
_cell_length_a     5.33026
_cell_length_b     6.18661
_cell_length_c     7.32417
_cell_angle_alpha  66.89804
_cell_angle_beta   74.49704
_cell_angle_gamma  89.22410
_cell_volume       212.93297
_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 0.66079 0.34595 0.20137 1.00000
  Pu1 Pu 0.49338 0.74271 0.38047 1.00000
  Pu2 Pu 0.47797 0.93805 0.67813 1.00000
  Pu3 Pu 0.21880 0.73164 0.04749 1.00000
  Pu4 Pu 0.11276 0.96221 0.35252 1.00000
  Pu5 Pu 0.86144 0.76420 0.74852 1.00000
  Pu6 Pu 0.83761 0.94063 0.00968 1.00000
  Mg1 Mg 0.96575 0.36050 0.54953 1.00000
  Mg2 Mg 0.34014 0.33861 0.86047 1.00000
  H1 H 0.55280 0.34222 0.52193 1.00000
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