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As3Ir

Alexandria ALEX

Alex-ID: agm005490683 · 空间群: Cmcm (#63)

基础信息

化学式
As3Ir
Alex-ID
agm005490683
元素数
2
位点数
8
空间群
Cmcm (#63)
晶系
orthorhombic
体积
162.70
ų
晶胞参数 a
5.5951
Å
晶胞参数 b
5.5951
Å
晶胞参数 c
5.2536
Å
α 角
90.00
°
β 角
90.00
°
γ 角
98.40
°

组成

元素组成(原子分数)
组成信息
化学式
As3Ir
As
6.00 · 75.0%
Ir
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.6356
eV/atom
形成能
0.2075
eV/atom
校正后总能量
-43.9588
eV
原始总能量
-43.9588
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0069
eV
费米能级态密度
3.0255
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_159_spg63

分解产物

As3Ir

计算时间

2023-03-18 08:20:33.506480

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: agm005490683).

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 agm005490683
data_agm005490683
_cell_length_a     5.59514
_cell_length_b     5.59514
_cell_length_c     5.25356
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.39666
_cell_volume       162.70309
_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
  As1 As 0.02504 0.97496 0.75000 1.00000
  As2 As 0.97496 0.02504 0.25000 1.00000
  As3 As 0.96040 0.52500 0.75000 1.00000
  As4 As 0.03960 0.47500 0.25000 1.00000
  As5 As 0.47500 0.03960 0.75000 1.00000
  As6 As 0.52500 0.96040 0.25000 1.00000
  Ir1 Ir 0.46880 0.53120 0.25000 1.00000
  Ir2 Ir 0.53120 0.46880 0.75000 1.00000
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