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Be2CoIr3

Alexandria ALEX

Alex-ID: agm034982137 · 空间群: P4/mmm (#123)

基础信息

化学式
Be2CoIr3
Alex-ID
agm034982137
元素数
3
位点数
6
空间群
P4/mmm (#123)
晶系
tetragonal
体积
69.84
ų
晶胞参数 a
2.7963
Å
晶胞参数 b
2.7963
Å
晶胞参数 c
8.9320
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
Be2CoIr3
Be
2.00 · 33.3%
Co
1.00 · 16.7%
Ir
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0395
eV/atom
形成能
-0.3327
eV/atom
校正后总能量
-43.1551
eV
原始总能量
-43.1551
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.5309
总磁矩
1.8971
μB

其他信息

原型 ID

AB2C3_125_spg123

分解产物

Ir Co BeIr

计算时间

2025-04-13 15:07:55

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: agm034982137).

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 agm034982137
data_agm034982137
_cell_length_a     2.79626
_cell_length_b     2.79626
_cell_length_c     8.93202
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       69.84009
_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
  Be1 Be 0.00000 0.00000 0.84658 1.00000
  Be2 Be 0.00000 0.00000 0.15342 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.68816 1.00000
  Ir3 Ir 0.50000 0.50000 0.31184 1.00000
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