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MoO2

Alexandria ALEX

Alex-ID: agm005264635 · 空间群: I4/m (#87)

基础信息

化学式
MoO2
Alex-ID
agm005264635
元素数
2
位点数
12
空间群
I4/m (#87)
晶系
tetragonal
体积
184.69
ų
晶胞参数 a
7.6906
Å
晶胞参数 b
7.6906
Å
晶胞参数 c
7.6906
Å
α 角
92.59
°
β 角
92.59
°
γ 角
155.45
°

组成

元素组成(原子分数)
组成信息
化学式
MoO2
Mo
4.00 · 33.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1071
eV/atom
形成能
-2.0557
eV/atom
校正后总能量
-107.6588
eV
原始总能量
-87.9165
eV

电子结构

间接带隙
1.1292
eV
直接带隙
1.4553
eV
费米能级态密度
-0.0055
总磁矩
8.0000
μB

其他信息

原型 ID

AB2_26_spg87

分解产物

MoO2

计算时间

2023-05-05 07:25:20.589549

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: agm005264635).

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 agm005264635
data_agm005264635
_cell_length_a     7.69062
_cell_length_b     7.69062
_cell_length_c     7.69062
_cell_angle_alpha  92.59135
_cell_angle_beta   92.59135
_cell_angle_gamma  155.44678
_cell_volume       184.69200
_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
  Mo1 Mo 0.34062 0.84487 0.18549 1.00000
  Mo2 Mo 0.84487 0.65938 0.50425 1.00000
  Mo3 Mo 0.15513 0.34062 0.49575 1.00000
  Mo4 Mo 0.65938 0.15513 0.81451 1.00000
  O1 O 0.16344 0.53098 0.69442 1.00000
  O2 O 0.53098 0.83656 0.36754 1.00000
  O3 O 0.46902 0.16344 0.63246 1.00000
  O4 O 0.83656 0.46902 0.30558 1.00000
  O5 O 0.83838 0.21753 0.05591 1.00000
  O6 O 0.21753 0.16162 0.37916 1.00000
  O7 O 0.16162 0.78247 0.94409 1.00000
  O8 O 0.78247 0.83838 0.62084 1.00000
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