导航

HEAS Data Platform · 材料科学计算数据库

Ca(MoO2)4

Alexandria ALEX

Alex-ID: agm005289255 · 空间群: P-1 (#2)

基础信息

化学式
Ca(MoO2)4
Alex-ID
agm005289255
元素数
3
位点数
13
空间群
P-1 (#2)
晶系
triclinic
体积
166.55
ų
晶胞参数 a
3.2922
Å
晶胞参数 b
7.2114
Å
晶胞参数 c
7.3019
Å
α 角
87.39
°
β 角
78.08
°
γ 角
79.09
°

组成

元素组成(原子分数)
组成信息
化学式
Ca(MoO2)4
Ca
1.00 · 7.7%
Mo
4.00 · 30.8%
O
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.1647
eV/atom
形成能
-2.1237
eV/atom
校正后总能量
-112.6005
eV
原始总能量
-92.8582
eV

电子结构

间接带隙
0.3587
eV
直接带隙
0.4332
eV
费米能级态密度
0.2079
总磁矩
10.0000
μB

其他信息

原型 ID

AB4C8_1_spg8

分解产物

Ca(MoO2)2 MoO2

计算时间

2023-05-06 13:57:38.413020

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: agm005289255).

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 agm005289255
data_agm005289255
_cell_length_a     3.29224
_cell_length_b     7.21138
_cell_length_c     7.30192
_cell_angle_alpha  87.39327
_cell_angle_beta   78.08256
_cell_angle_gamma  79.09018
_cell_volume       166.55311
_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
  Ca1 Ca 0.00000 0.50000 0.00000 1.00000
  Mo1 Mo 0.13311 0.67637 0.52938 1.00000
  Mo2 Mo 0.65236 0.97216 0.17568 1.00000
  Mo3 Mo 0.34764 0.02784 0.82432 1.00000
  Mo4 Mo 0.86689 0.32363 0.47062 1.00000
  O1 O 0.35848 0.21103 0.60698 1.00000
  O2 O 0.96064 0.88598 0.71961 1.00000
  O3 O 0.03936 0.11402 0.28039 1.00000
  O4 O 0.64152 0.78897 0.39302 1.00000
  O5 O 0.63382 0.54034 0.68483 1.00000
  O6 O 0.29354 0.81350 0.04434 1.00000
  O7 O 0.36618 0.45966 0.31517 1.00000
  O8 O 0.70646 0.18650 0.95566 1.00000
获取直接链接