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ErMoOs

Alexandria ALEX

Alex-ID: agm015807591 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式
ErMoOs
Alex-ID
agm015807591
元素数
3
位点数
12
空间群
Amm2 (#38)
晶系
orthorhombic
体积
224.49
ų
晶胞参数 a
5.4819
Å
晶胞参数 b
5.4819
Å
晶胞参数 c
8.6870
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.69
°

组成

元素组成（原子分数）
组成信息
化学式
ErMoOs
Er
4.00 · 33.3%
Mo
4.00 · 33.3%
Os
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0227
eV/atom
形成能
-0.2114
eV/atom
校正后总能量
-109.0311
eV
原始总能量
-109.0311
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0065
eV
费米能级态密度
12.3057
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_10321_spg38

分解产物

Er5Os2 Er2MoOs3 Mo

计算时间

2025-03-05 06:25:48

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: agm015807591).

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 agm015807591
data_agm015807591
_cell_length_a     5.48185
_cell_length_b     5.48185
_cell_length_c     8.68699
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.69108
_cell_volume       224.48540
_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 0.33356 0.66644 0.69121 1.00000
  Er2 Er 0.66767 0.33233 0.81906 1.00000
  Er3 Er 0.66767 0.33233 0.18094 1.00000
  Er4 Er 0.33356 0.66644 0.30879 1.00000
  Mo1 Mo 0.99853 0.00147 0.76036 1.00000
  Mo2 Mo 0.99853 0.00147 0.23964 1.00000
  Mo3 Mo 0.83365 0.66037 0.50000 1.00000
  Mo4 Mo 0.33963 0.16635 0.50000 1.00000
  Os1 Os 0.82926 0.17074 0.50000 1.00000
  Os2 Os 0.17669 0.34894 0.00000 1.00000
  Os3 Os 0.65106 0.82331 0.00000 1.00000
  Os4 Os 0.17084 0.82916 0.00000 1.00000
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