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Er2GeB2Ir5

Alexandria ALEX

Alex-ID: agm005129864 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Er2GeB2Ir5
Alex-ID
agm005129864
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
289.81
ų
晶胞参数 a
3.2506
Å
晶胞参数 b
9.4422
Å
晶胞参数 c
9.4422
Å
α 角
90.00
°
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
Er2GeB2Ir5
Er
4.00 · 20.0%
Ge
2.00 · 10.0%
B
4.00 · 20.0%
Ir
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0291
eV/atom
形成能
-0.7291
eV/atom
校正后总能量
-157.3870
eV
原始总能量
-157.3870
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0091
eV
费米能级态密度
6.2609
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_48_spg127

分解产物

Er3(B3Ir4)2 Er2(B2Ir3)3 Er3B2Ir9 Er4Ge6Ir7

计算时间

2022-07-14 13:20:03.614731

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: agm005129864).

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 agm005129864
data_agm005129864
_cell_length_a     3.25061
_cell_length_b     9.44225
_cell_length_c     9.44225
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       289.81175
_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 0.67636 0.17636 1.00000
  Er2 Er 0.00000 0.32364 0.82364 1.00000
  Er3 Er 0.00000 0.17636 0.32364 1.00000
  Er4 Er 0.00000 0.82364 0.67636 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.00000 0.50000 0.50000 1.00000
  B1 B 0.00000 0.12235 0.62235 1.00000
  B2 B 0.00000 0.87765 0.37765 1.00000
  B3 B 0.00000 0.62235 0.87765 1.00000
  B4 B 0.00000 0.37765 0.12235 1.00000
  Ir1 Ir 0.50000 0.21829 0.06915 1.00000
  Ir2 Ir 0.50000 0.78171 0.93085 1.00000
  Ir3 Ir 0.50000 0.06915 0.78171 1.00000
  Ir4 Ir 0.50000 0.71829 0.43085 1.00000
  Ir5 Ir 0.50000 0.93085 0.21829 1.00000
  Ir6 Ir 0.50000 0.28171 0.56915 1.00000
  Ir7 Ir 0.50000 0.56915 0.71829 1.00000
  Ir8 Ir 0.50000 0.43085 0.28171 1.00000
  Ir9 Ir 0.50000 0.50000 0.00000 1.00000
  Ir10 Ir 0.50000 0.00000 0.50000 1.00000
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