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LaSiBIr3

Alexandria ALEX

Alex-ID: agm005043601 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
LaSiBIr3
Alex-ID
agm005043601
元素数
4
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
207.74
ų
晶胞参数 a
5.7838
Å
晶胞参数 b
5.7756
Å
晶胞参数 c
6.8565
Å
α 角
114.91
°
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
LaSiBIr3
La
2.00 · 16.7%
Si
2.00 · 16.7%
B
2.00 · 16.7%
Ir
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1179
eV/atom
形成能
-0.6986
eV/atom
校正后总能量
-95.6051
eV
原始总能量
-95.6051
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
3.9993
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_390_spg11

分解产物

LaSiIr2 La2B4Ir5 La6Si19Ir30 La2(B2Ir3)3

计算时间

2022-07-05 11:36:19.619583

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: agm005043601).

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 agm005043601
data_agm005043601
_cell_length_a     5.78382
_cell_length_b     5.77565
_cell_length_c     6.85650
_cell_angle_alpha  114.90913
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       207.73721
_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
  La1 La 0.75000 0.25672 0.51344 1.00000
  La2 La 0.25000 0.74328 0.48656 1.00000
  Si1 Si 0.25000 0.39248 0.78496 1.00000
  Si2 Si 0.75000 0.60752 0.21504 1.00000
  B1 B 0.25000 0.03518 0.07037 1.00000
  B2 B 0.75000 0.96482 0.92963 1.00000
  Ir1 Ir 0.25000 0.20575 0.41150 1.00000
  Ir2 Ir 0.00000 0.24990 0.00000 1.00000
  Ir3 Ir 0.50000 0.75010 1.00000 1.00000
  Ir4 Ir 0.50000 0.24990 0.00000 1.00000
  Ir5 Ir 0.00000 0.75010 1.00000 1.00000
  Ir6 Ir 0.75000 0.79425 0.58850 1.00000
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