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LaNdCoI

Alexandria ALEX

Alex-ID: agm005201535 · 空间群: R3m (#160)

基础信息

化学式
LaNdCoI
Alex-ID
agm005201535
元素数
4
位点数
4
空间群
R3m (#160)
晶系
trigonal
体积
118.70
ų
晶胞参数 a
4.0886
Å
晶胞参数 b
4.0829
Å
晶胞参数 c
8.5368
Å
α 角
90.01
°
β 角
103.76
°
γ 角
119.98
°

组成

元素组成(原子分数)
组成信息
化学式
LaNdCoI
La
1.00 · 25.0%
Nd
1.00 · 25.0%
Co
1.00 · 25.0%
I
1.00 · 25.0%

能量与稳定性

凸包上方能量
0.0375
eV/atom
形成能
-0.6162
eV/atom
校正后总能量
-20.8384
eV
原始总能量
-20.8384
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1495
eV
费米能级态密度
1.3770
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD_347_spg1

分解产物

La2CoI Nd2Co2I La3CoI3 Nd

计算时间

2022-07-10 10:59:59.024742

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: agm005201535).

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 agm005201535
data_agm005201535
_cell_length_a     4.08856
_cell_length_b     4.08290
_cell_length_c     8.53685
_cell_angle_alpha  90.00619
_cell_angle_beta   103.75657
_cell_angle_gamma  119.97892
_cell_volume       118.69614
_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 0.09034 0.94317 0.04626 1.00000
  Nd1 Nd 0.51241 0.15401 0.68297 1.00000
  Co1 Co 0.30470 0.55031 0.87129 1.00000
  I1 I 0.97046 0.38331 0.36914 1.00000
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