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Mo(HO2)2

Alexandria ALEX

Alex-ID: agm005288889 · 空间群: P1 (#1)

基础信息

化学式
Mo(HO2)2
Alex-ID
agm005288889
元素数
3
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
160.64
ų
晶胞参数 a
3.7515
Å
晶胞参数 b
6.4070
Å
晶胞参数 c
8.2700
Å
α 角
107.60
°
β 角
102.12
°
γ 角
113.62
°

组成

元素组成(原子分数)
组成信息
化学式
Mo(HO2)2
Mo
2.00 · 14.3%
H
4.00 · 28.6%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.2329
eV/atom
形成能
-1.5104
eV/atom
校正后总能量
-95.4322
eV
原始总能量
-82.7519
eV

电子结构

间接带隙
1.7262
eV
直接带隙
1.7262
eV
费米能级态密度
0.0000
总磁矩
2.0000
μB

其他信息

原型 ID

AB2C4_5862_spg1

分解产物

MoO3 H2O

计算时间

2024-10-19 06:38:47

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: agm005288889).

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 agm005288889
data_agm005288889
_cell_length_a     3.75152
_cell_length_b     6.40705
_cell_length_c     8.26996
_cell_angle_alpha  107.59845
_cell_angle_beta   102.12207
_cell_angle_gamma  113.61661
_cell_volume       160.64481
_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 0.52986 0.02314 0.34364 1.00000
  Mo2 Mo 0.67442 0.02977 0.73739 1.00000
  H1 H 0.84232 0.28605 0.09859 1.00000
  H2 H 0.25834 0.28465 0.09218 1.00000
  H3 H 0.79260 0.45967 0.34102 1.00000
  H4 H 0.33295 0.59457 0.72901 1.00000
  O1 O 0.20867 0.78442 0.46557 1.00000
  O2 O 0.81465 0.26116 0.58509 1.00000
  O3 O 0.28820 0.12040 0.78506 1.00000
  O4 O 0.92367 0.96276 0.25898 1.00000
  O5 O 0.02445 0.30210 0.02302 1.00000
  O6 O 0.59245 0.77668 0.47794 1.00000
  O7 O 0.62232 0.28457 0.24386 1.00000
  O8 O 0.56661 0.76554 0.81676 1.00000
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