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LaCrSe2O

Alexandria ALEX

Alex-ID: agm005014652 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
LaCrSe2O
Alex-ID
agm005014652
元素数
4
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
207.16
ų
晶胞参数 a
3.8592
Å
晶胞参数 b
6.2380
Å
晶胞参数 c
9.0489
Å
α 角
90.00
°
β 角
90.00
°
γ 角
108.02
°

组成

元素组成（原子分数）
组成信息
化学式
LaCrSe2O
La
2.00 · 20.0%
Cr
2.00 · 20.0%
Se
4.00 · 40.0%
O
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.2792
eV/atom
形成能
-1.6856
eV/atom
校正后总能量
-69.8361
eV
原始总能量
-64.4055
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0624
eV
费米能级态密度
3.0267
总磁矩
6.0095
μB

其他信息

原型 ID

ABCD2_1597_spg63

分解产物

Cr2Se3 La2SeO2

计算时间

2022-07-04 23:06:32.807908

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: agm005014652).

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 agm005014652
data_agm005014652
_cell_length_a     3.85921
_cell_length_b     6.23804
_cell_length_c     9.04893
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.01879
_cell_volume       207.15931
_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 0.30861 0.61723 0.75000 1.00000
  La2 La 0.69139 0.38277 0.25000 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.63259 0.26517 0.57021 1.00000
  Se2 Se 0.36741 0.73483 0.42979 1.00000
  Se3 Se 0.36741 0.73483 0.07021 1.00000
  Se4 Se 0.63259 0.26517 0.92979 1.00000
  O1 O 0.91939 0.83877 0.75000 1.00000
  O2 O 0.08061 0.16123 0.25000 1.00000
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