Ho2Be3GaIr4

Alexandria ALEX

Alex-ID: agm004533487 · 空间群: P-4m2 (#115)

Alexandria Database API

基础信息

化学式

Ho2Be3GaIr4

Alex-ID

agm004533487

元素数

位点数

空间群

P-4m2 (#115)

晶系

tetragonal

体积

156.75

Å³

晶胞参数 a

4.0790

晶胞参数 b

4.0790

晶胞参数 c

9.4214

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

Ho2Be3GaIr4

2.00 · 20.0%

3.00 · 30.0%

1.00 · 10.0%

4.00 · 40.0%

能量与稳定性

凸包上方能量

0.0638

eV/atom

形成能

-0.6780

eV/atom

校正后总能量

-65.5894

原始总能量

-65.5894

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.6702

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D4_52_spg115

分解产物

Ho2Be2GaIr5 Ho2GaIr2 Be2Ir

计算时间

2022-06-21 02:42:38.824092

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: agm004533487).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm004533487
data_agm004533487
_cell_length_a     4.07899
_cell_length_b     4.07899
_cell_length_c     9.42138
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       156.75420
_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
  Ho1 Ho 0.50000 0.00000 0.23211 1.00000
  Ho2 Ho 0.00000 0.50000 0.76789 1.00000
  Be1 Be 0.00000 0.00000 0.50000 1.00000
  Be2 Be 0.50000 0.00000 0.88914 1.00000
  Be3 Be 0.00000 0.50000 0.11086 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  Ir3 Ir 0.50000 0.00000 0.64429 1.00000
  Ir4 Ir 0.00000 0.50000 0.35571 1.00000

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