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Be3Co2Ir

Alexandria ALEX

Alex-ID: agm032145265 · 空间群: P4/mmm (#123)

基础信息

化学式
Be3Co2Ir
Alex-ID
agm032145265
元素数
3
位点数
6
空间群
P4/mmm (#123)
晶系
tetragonal
体积
57.64
ų
晶胞参数 a
2.7010
Å
晶胞参数 b
2.7010
Å
晶胞参数 c
7.9013
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
Be3Co2Ir
Be
3.00 · 50.0%
Co
2.00 · 33.3%
Ir
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.0493
eV/atom
形成能
-0.3563
eV/atom
校正后总能量
-36.4251
eV
原始总能量
-36.4251
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
5.8654
总磁矩
0.9417
μB

其他信息

原型 ID

AB2C3_4749_spg47

分解产物

Be2CoIr BeCo

计算时间

2025-04-15 04:11:10

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: agm032145265).

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 agm032145265
data_agm032145265
_cell_length_a     2.70099
_cell_length_b     2.70099
_cell_length_c     7.90127
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       57.64250
_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 0.00000 1.00000
  Be2 Be 0.00000 0.00000 0.68391 1.00000
  Be3 Be 0.00000 0.00000 0.31609 1.00000
  Co1 Co 0.50000 0.50000 0.84391 1.00000
  Co2 Co 0.50000 0.50000 0.15609 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
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