CoMo2H7O11

Alexandria ALEX

Alex-ID: agm006707658 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

CoMo2H7O11

Alex-ID

agm006707658

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

248.09

Å³

晶胞参数 a

5.8256

晶胞参数 b

6.1956

晶胞参数 c

7.8767

α 角

98.85

β 角

109.98

γ 角

105.36

组成

元素组成（原子分数）

组成信息

化学式

CoMo2H7O11

1.00 · 4.8%

2.00 · 9.5%

7.00 · 33.3%

11.00 · 52.4%

能量与稳定性

凸包上方能量

0.0472

eV/atom

形成能

-1.5728

eV/atom

校正后总能量

-139.0339

原始总能量

-122.3727

电子结构

间接带隙

1.4199

直接带隙

1.4199

费米能级态密度

-0.0002

总磁矩

3.9100

μB

其他信息

原型 ID

AB2C7D11_5_spg1

分解产物

CoHO2 MoO3 H2O

计算时间

2024-04-07 08:47:24

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: agm006707658).

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 agm006707658
data_agm006707658
_cell_length_a     5.82562
_cell_length_b     6.19555
_cell_length_c     7.87675
_cell_angle_alpha  98.85174
_cell_angle_beta   109.98338
_cell_angle_gamma  105.35796
_cell_volume       248.09186
_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
  Co1 Co 0.97578 0.47880 0.48999 1.00000
  Mo1 Mo 0.65208 0.55708 0.78783 1.00000
  Mo2 Mo 0.31695 0.44910 0.21266 1.00000
  H1 H 0.21488 0.84050 0.40681 1.00000
  H2 H 0.92839 0.77233 0.26387 1.00000
  H3 H 0.98296 0.05715 0.53054 1.00000
  H4 H 0.03472 0.22756 0.72707 1.00000
  H5 H 0.63309 0.92147 0.03184 1.00000
  H6 H 0.56577 0.14127 0.14212 1.00000
  H7 H 0.53912 0.11649 0.92071 1.00000
  O1 O 0.03533 0.80016 0.40053 1.00000
  O2 O 0.93848 0.18484 0.58824 1.00000
  O3 O 0.78127 0.74238 0.02246 1.00000
  O4 O 0.17599 0.35152 0.96664 1.00000
  O5 O 0.51999 0.02428 0.01712 1.00000
  O6 O 0.88475 0.61466 0.67488 1.00000
  O7 O 0.36938 0.61653 0.65533 1.00000
  O8 O 0.06333 0.34054 0.30181 1.00000
  O9 O 0.59383 0.34439 0.29948 1.00000
  O10 O 0.56030 0.26268 0.78868 1.00000
  O11 O 0.42660 0.75228 0.28338 1.00000

获取直接链接