CaMoO4

Alexandria ALEX

Alex-ID: agm005238092 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CaMoO4

Alex-ID

agm005238092

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

180.02

Å³

晶胞参数 a

5.7196

晶胞参数 b

5.7844

晶胞参数 c

6.7826

α 角

118.88

β 角

113.25

γ 角

75.40

组成

元素组成（原子分数）

组成信息

化学式

CaMoO4

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.5355

eV/atom

形成能

-2.1648

eV/atom

校正后总能量

-91.3090

原始总能量

-78.6287

电子结构

间接带隙

1.5802

直接带隙

1.8432

费米能级态密度

0.0000

总磁矩

4.0000

μB

其他信息

原型 ID

ABC4_2256_spg2

分解产物

CaMoO4

计算时间

2023-05-05 07:25:43.557763

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: agm005238092).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005238092
data_agm005238092
_cell_length_a     5.71958
_cell_length_b     5.78439
_cell_length_c     6.78265
_cell_angle_alpha  118.87514
_cell_angle_beta   113.24944
_cell_angle_gamma  75.39778
_cell_volume       180.01555
_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 0.66244 0.58695 0.79322 1.00000
  Ca2 Ca 0.33756 0.41305 0.20678 1.00000
  Mo1 Mo 0.28353 0.08885 0.62403 1.00000
  Mo2 Mo 0.71647 0.91115 0.37597 1.00000
  O1 O 0.63004 0.52013 0.09403 1.00000
  O2 O 0.59209 0.79238 0.54668 1.00000
  O3 O 0.93525 0.22607 0.65202 1.00000
  O4 O 0.36722 0.97832 0.91147 1.00000
  O5 O 0.63278 0.02168 0.08853 1.00000
  O6 O 0.06475 0.77393 0.34798 1.00000
  O7 O 0.40791 0.20762 0.45332 1.00000
  O8 O 0.36996 0.47987 0.90597 1.00000

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