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ErGeAsRh3

Alexandria ALEX

Alex-ID: agm005042467 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
ErGeAsRh3
Alex-ID
agm005042467
元素数
4
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
238.34
ų
晶胞参数 a
5.5724
Å
晶胞参数 b
5.5698
Å
晶胞参数 c
8.1687
Å
α 角
109.93
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
ErGeAsRh3
Er
2.00 · 16.7%
Ge
2.00 · 16.7%
As
2.00 · 16.7%
Rh
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.2337
eV/atom
形成能
-0.6335
eV/atom
校正后总能量
-79.3697
eV
原始总能量
-79.3697
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0182
eV
费米能级态密度
4.3612
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_370_spg63

分解产物

Er6Ge19Rh30 Er3As4Rh7 Er4As6Rh7 Er(Ge2Rh3)2

计算时间

2022-07-05 19:49:41.236810

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: agm005042467).

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 agm005042467
data_agm005042467
_cell_length_a     5.57238
_cell_length_b     5.56977
_cell_length_c     8.16873
_cell_angle_alpha  109.93295
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       238.34337
_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 0.75000 0.30381 0.60763 1.00000
  Er2 Er 0.25000 0.69619 0.39237 1.00000
  Ge1 Ge 0.25000 0.09572 0.19144 1.00000
  Ge2 Ge 0.75000 0.90428 0.80856 1.00000
  As1 As 0.25000 0.40846 0.81692 1.00000
  As2 As 0.75000 0.59154 0.18308 1.00000
  Rh1 Rh 0.25000 0.25271 0.50542 1.00000
  Rh2 Rh 0.00000 0.25005 0.00000 1.00000
  Rh3 Rh 0.50000 0.74995 1.00000 1.00000
  Rh4 Rh 0.50000 0.25005 0.00000 1.00000
  Rh5 Rh 0.00000 0.74995 1.00000 1.00000
  Rh6 Rh 0.75000 0.74729 0.49458 1.00000
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