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LaCrMoO6

Alexandria ALEX

Alex-ID: agm005291580 · 空间群: Cm (#8)

基础信息

化学式
LaCrMoO6
Alex-ID
agm005291580
元素数
4
位点数
9
空间群
Cm (#8)
晶系
monoclinic
体积
117.64
ų
晶胞参数 a
5.4846
Å
晶胞参数 b
5.4913
Å
晶胞参数 c
5.5002
Å
α 角
119.68
°
β 角
119.79
°
γ 角
90.41
°

组成

元素组成(原子分数)
组成信息
化学式
LaCrMoO6
La
1.00 · 11.1%
Cr
1.00 · 11.1%
Mo
1.00 · 11.1%
O
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1247
eV/atom
形成能
-2.6265
eV/atom
校正后总能量
-78.7695
eV
原始总能量
-69.0118
eV

电子结构

间接带隙
1.5728
eV
直接带隙
1.5966
eV
费米能级态密度
0.0000
总磁矩
2.9978
μB

其他信息

原型 ID

ABCD6_20_spg1

分解产物

La2MoO6 La2(MoO4)3 Cr2O3

计算时间

2024-10-10 09:24:42

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: agm005291580).

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 agm005291580
data_agm005291580
_cell_length_a     5.48456
_cell_length_b     5.49129
_cell_length_c     5.50016
_cell_angle_alpha  119.68485
_cell_angle_beta   119.78718
_cell_angle_gamma  90.41120
_cell_volume       117.64368
_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 0.74306 0.74398 0.00504 1.00000
  Cr1 Cr 0.99900 0.49037 0.51113 1.00000
  Mo1 Mo 0.50177 0.99220 0.51211 1.00000
  O1 O 0.17954 0.74731 0.44179 1.00000
  O2 O 0.71359 0.71191 0.52366 1.00000
  O3 O 0.29355 0.27596 0.52128 1.00000
  O4 O 0.71599 0.19942 0.00367 1.00000
  O5 O 0.29037 0.76841 0.01952 1.00000
  O6 O 0.80332 0.22904 0.56346 1.00000
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