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CdB5Ir6

Alexandria ALEX

Alex-ID: agm006136405 · 空间群: P-1 (#2)

基础信息

化学式
CdB5Ir6
Alex-ID
agm006136405
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
159.08
ų
晶胞参数 a
3.4602
Å
晶胞参数 b
7.7455
Å
晶胞参数 c
9.5277
Å
α 角
135.29
°
β 角
113.74
°
γ 角
82.94
°

组成

元素组成(原子分数)
组成信息
化学式
CdB5Ir6
B
5.00 · 41.7%
Ir
6.00 · 50.0%
Cd
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1770
eV/atom
形成能
-0.0141
eV/atom
校正后总能量
-87.6465
eV
原始总能量
-87.6464
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
5.3655
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_138_spg2

分解产物

Cd(BIr)2 BIr2 BIr

计算时间

2023-08-19 05:03:04.143358

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: agm006136405).

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 agm006136405
data_agm006136405
_cell_length_a     3.46024
_cell_length_b     7.74550
_cell_length_c     9.52774
_cell_angle_alpha  135.29031
_cell_angle_beta   113.74018
_cell_angle_gamma  82.94064
_cell_volume       159.07553
_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
  B1 B 0.79916 0.41186 0.25816 1.00000
  B2 B 0.60465 0.93858 0.65722 1.00000
  B3 B 0.00000 0.50000 0.00000 1.00000
  B4 B 0.39535 0.06142 0.34278 1.00000
  B5 B 0.20084 0.58814 0.74184 1.00000
  Ir1 Ir 0.10884 0.75668 0.62584 1.00000
  Ir2 Ir 0.70264 0.39559 0.69794 1.00000
  Ir3 Ir 0.49987 0.27332 0.92874 1.00000
  Ir4 Ir 0.50013 0.72668 0.07126 1.00000
  Ir5 Ir 0.29736 0.60441 0.30206 1.00000
  Ir6 Ir 0.89116 0.24332 0.37416 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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