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La8Ge4I3

Alexandria ALEX

Alex-ID: agm005698472 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
La8Ge4I3
Alex-ID
agm005698472
元素数
3
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
511.05
ų
晶胞参数 a
8.9510
Å
晶胞参数 b
8.9697
Å
晶胞参数 c
8.9697
Å
α 角
90.32
°
β 角
119.79
°
γ 角
119.79
°

组成

元素组成（原子分数）
组成信息
化学式
La8Ge4I3
La
8.00 · 53.3%
Ge
4.00 · 26.7%
I
3.00 · 20.0%

能量与稳定性

凸包上方能量
0.1081
eV/atom
形成能
-0.9028
eV/atom
校正后总能量
-76.0820
eV
原始总能量
-76.0820
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
9.0077
总磁矩
0.9913
μB

其他信息

原型 ID

A3B4C8_5_spg12

分解产物

La2GeI La4Ge3 La

计算时间

2023-06-29 18:37:38.819323

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: agm005698472).

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 agm005698472
data_agm005698472
_cell_length_a     8.95103
_cell_length_b     8.96967
_cell_length_c     8.96967
_cell_angle_alpha  90.31877
_cell_angle_beta   119.78889
_cell_angle_gamma  119.78890
_cell_volume       511.05184
_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 0.47161 0.22131 0.22131 1.00000
  La2 La 1.00000 0.76159 0.23841 1.00000
  La3 La 0.97804 0.23339 0.23339 1.00000
  La4 La 0.50000 0.76351 0.23649 1.00000
  La5 La 0.50000 0.23649 0.76351 1.00000
  La6 La 0.02196 0.76661 0.76661 1.00000
  La7 La 0.00000 0.23841 0.76159 1.00000
  La8 La 0.52839 0.77869 0.77869 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  Ge2 Ge 0.00000 0.50000 0.00000 1.00000
  Ge3 Ge 0.00000 0.00000 0.00000 1.00000
  Ge4 Ge 0.00000 0.00000 0.50000 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.50000 0.50000 0.50000 1.00000
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