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ErAs(H4Os)2

Alexandria ALEX

Alex-ID: agm007612938 · 空间群: C2/m (#12)

基础信息

化学式
ErAs(H4Os)2
Alex-ID
agm007612938
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
109.02
ų
晶胞参数 a
4.2985
Å
晶胞参数 b
5.6051
Å
晶胞参数 c
5.6635
Å
α 角
63.57
°
β 角
67.60
°
γ 角
67.24
°

组成

元素组成(原子分数)
组成信息
化学式
ErAs(H4Os)2
Er
1.00 · 8.3%
As
1.00 · 8.3%
H
8.00 · 66.7%
Os
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2174
eV/atom
形成能
-0.1148
eV/atom
校正后总能量
-58.9675
eV
原始总能量
-58.9675
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0516
eV
费米能级态密度
2.4033
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_1159_spg2

分解产物

AsH9 ErH5Os As2Os Os

计算时间

2025-05-27 21:36:03

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: agm007612938).

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 agm007612938
data_agm007612938
_cell_length_a     4.29848
_cell_length_b     5.60506
_cell_length_c     5.66350
_cell_angle_alpha  63.57434
_cell_angle_beta   67.60244
_cell_angle_gamma  67.23863
_cell_volume       109.01521
_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 0.00000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  H1 H 0.49660 0.34062 0.66918 1.00000
  H2 H 0.91883 0.17804 0.40288 1.00000
  H3 H 0.50340 0.65938 0.33082 1.00000
  H4 H 0.49424 0.17232 0.40779 1.00000
  H5 H 0.50576 0.82768 0.59221 1.00000
  H6 H 0.25579 0.35753 0.12310 1.00000
  H7 H 0.74421 0.64247 0.87690 1.00000
  H8 H 0.08117 0.82196 0.59712 1.00000
  Os1 Os 0.64631 0.99465 0.72198 1.00000
  Os2 Os 0.35369 0.00535 0.27802 1.00000
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