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Yb2LuMoO6

Alexandria ALEX

Alex-ID: agm078614101 · 空间群: C2/m (#12)

基础信息

化学式
Yb2LuMoO6
Alex-ID
agm078614101
元素数
4
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
133.10
ų
晶胞参数 a
5.7073
Å
晶胞参数 b
5.7073
Å
晶胞参数 c
5.7160
Å
α 角
60.40
°
β 角
119.60
°
γ 角
119.35
°

组成

元素组成(原子分数)
组成信息
化学式
Yb2LuMoO6
Yb
2.00 · 20.0%
Lu
1.00 · 10.0%
Mo
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1411
eV/atom
形成能
-3.1595
eV/atom
校正后总能量
-79.7478
eV
原始总能量
-72.0031
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0193
eV
费米能级态密度
31.7550
总磁矩
1.1210
μB

其他信息

原型 ID

ABC2D6_231_spg2

分解产物

YbMoO4 YbO YbMoO3 Lu2O3

计算时间

2025-01-09 22:57:58

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: agm078614101).

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 agm078614101
data_agm078614101
_cell_length_a     5.70734
_cell_length_b     5.70734
_cell_length_c     5.71596
_cell_angle_alpha  60.40375
_cell_angle_beta   119.59625
_cell_angle_gamma  119.34758
_cell_volume       133.10274
_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
  Yb1 Yb 0.75191 0.24809 0.28416 1.00000
  Yb2 Yb 0.24809 0.75191 0.71584 1.00000
  Lu1 Lu 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  O1 O 0.67173 0.81626 0.67140 1.00000
  O2 O 0.32827 0.18374 0.32860 1.00000
  O3 O 0.81626 0.67173 0.32860 1.00000
  O4 O 0.18374 0.32827 0.67140 1.00000
  O5 O 0.26414 0.73586 0.14044 1.00000
  O6 O 0.73586 0.26414 0.85956 1.00000
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