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Be4FeIr3

Alexandria ALEX

Alex-ID: agm005994150 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Be4FeIr3
Alex-ID
agm005994150
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
172.00
ų
晶胞参数 a
3.9293
Å
晶胞参数 b
5.5704
Å
晶胞参数 c
7.8584
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
Be4FeIr3
Be
8.00 · 50.0%
Ir
6.00 · 37.5%
Fe
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0358
eV/atom
形成能
-0.4667
eV/atom
校正后总能量
-107.3677
eV
原始总能量
-107.3677
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
10.7293
总磁矩
4.9220
μB

其他信息

原型 ID

AB3C4_767_spg123

分解产物

Be6FeIr5 Be2Ir Fe

计算时间

2023-09-14 17:58:29.430178

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: agm005994150).

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 agm005994150
data_agm005994150
_cell_length_a     3.92929
_cell_length_b     5.57044
_cell_length_c     7.85844
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       172.00421
_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 0.50000 0.75591 0.00000 1.00000
  Be2 Be 0.50000 0.75591 0.50000 1.00000
  Be3 Be 0.50000 0.24409 0.00000 1.00000
  Be4 Be 0.50000 0.24409 0.50000 1.00000
  Be5 Be 0.99959 0.75592 0.75000 1.00000
  Be6 Be 0.00041 0.75592 0.25000 1.00000
  Be7 Be 0.00041 0.24408 0.25000 1.00000
  Be8 Be 0.99959 0.24408 0.75000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  Ir3 Ir 0.49985 0.00000 0.75000 1.00000
  Ir4 Ir 0.50015 0.00000 0.25000 1.00000
  Ir5 Ir 0.49945 0.50000 0.75000 1.00000
  Ir6 Ir 0.50055 0.50000 0.25000 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
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