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MoCl2O

Alexandria ALEX

Alex-ID: agm005697453 · 空间群: Pnna (#52)

基础信息

化学式
MoCl2O
Alex-ID
agm005697453
元素数
3
位点数
16
空间群
Pnna (#52)
晶系
orthorhombic
体积
325.76
ų
晶胞参数 a
5.3929
Å
晶胞参数 b
6.2711
Å
晶胞参数 c
9.6324
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
MoCl2O
Mo
4.00 · 25.0%
Cl
8.00 · 50.0%
O
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.1211
eV/atom
形成能
-1.5190
eV/atom
校正后总能量
-97.4920
eV
原始总能量
-80.5588
eV

电子结构

间接带隙
0.5576
eV
直接带隙
0.5710
eV
费米能级态密度
-0.1837
总磁矩
8.0000
μB

其他信息

原型 ID

ABC2_1347_spg52

分解产物

MoCl5 Mo3Cl7O MoO2

计算时间

2023-07-14 17:09:08.693980

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: agm005697453).

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 agm005697453
data_agm005697453
_cell_length_a     5.39288
_cell_length_b     6.27114
_cell_length_c     9.63241
_cell_angle_alpha  89.99965
_cell_angle_beta   90.00002
_cell_angle_gamma  90.00000
_cell_volume       325.76322
_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 0.00002 0.25000 0.61901 1.00000
  Mo2 Mo 0.99998 0.75000 0.38099 1.00000
  Mo3 Mo 0.50002 0.25000 0.88099 1.00000
  Mo4 Mo 0.49998 0.75000 0.11901 1.00000
  Cl1 Cl 0.73995 0.91213 0.91725 1.00000
  Cl2 Cl 0.26005 0.08787 0.08275 1.00000
  Cl3 Cl 0.23995 0.58787 0.58275 1.00000
  Cl4 Cl 0.76005 0.41213 0.41725 1.00000
  Cl5 Cl 0.73993 0.41214 0.08277 1.00000
  Cl6 Cl 0.26007 0.58786 0.91723 1.00000
  Cl7 Cl 0.23993 0.08786 0.41723 1.00000
  Cl8 Cl 0.76007 0.91214 0.58277 1.00000
  O1 O 0.24997 0.64940 0.24999 1.00000
  O2 O 0.75003 0.35060 0.75001 1.00000
  O3 O 0.74997 0.85060 0.25001 1.00000
  O4 O 0.25003 0.14940 0.74999 1.00000
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