导航

HEAS Data Platform · 材料科学计算数据库

La3Ce4YBi8

Alexandria ALEX

Alex-ID: agm052919084 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
La3Ce4YBi8
Alex-ID
agm052919084
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
561.20
ų
晶胞参数 a
9.2601
Å
晶胞参数 b
9.2601
Å
晶胞参数 c
9.2601
Å
α 角
59.98
°
β 角
59.98
°
γ 角
59.98
°

组成

元素组成（原子分数）
组成信息
化学式
La3Ce4YBi8
La
3.00 · 18.8%
Ce
4.00 · 25.0%
Y
1.00 · 6.3%
Bi
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0049
eV/atom
形成能
-0.9010
eV/atom
校正后总能量
-90.4445
eV
原始总能量
-90.4444
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
26.7908
总磁矩
3.4069
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

CeYBi2 La2CeBi3 CeBi

计算时间

2025-02-03 10:22:48

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: agm052919084).

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 agm052919084
data_agm052919084
_cell_length_a     9.26009
_cell_length_b     9.26009
_cell_length_c     9.26009
_cell_angle_alpha  59.97830
_cell_angle_beta   59.97830
_cell_angle_gamma  59.97830
_cell_volume       561.19983
_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 0.00000 0.50000 0.50000 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  La3 La 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Ce4 Ce 0.00000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.75214 0.24336 0.75214 1.00000
  Bi2 Bi 0.24336 0.75214 0.75214 1.00000
  Bi3 Bi 0.75227 0.75227 0.75227 1.00000
  Bi4 Bi 0.75214 0.75214 0.24336 1.00000
  Bi5 Bi 0.24786 0.24786 0.75664 1.00000
  Bi6 Bi 0.24773 0.24773 0.24773 1.00000
  Bi7 Bi 0.75664 0.24786 0.24786 1.00000
  Bi8 Bi 0.24786 0.75664 0.24786 1.00000
获取直接链接