CsEu(MoO4)2

Alexandria ALEX

Alex-ID: agm005284345 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

CsEu(MoO4)2

Alex-ID

agm005284345

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

359.92

Å³

晶胞参数 a

7.7395

晶胞参数 b

7.7395

晶胞参数 c

7.9389

α 角

62.15

β 角

62.15

γ 角

88.71

组成

元素组成（原子分数）

组成信息

化学式

CsEu(MoO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0471

eV/atom

形成能

-2.3869

eV/atom

校正后总能量

-202.2027

原始总能量

-176.8421

电子结构

间接带隙

0.0000

直接带隙

0.0132

费米能级态密度

30.0964

总磁矩

11.9746

μB

其他信息

原型 ID

ABC2D8_2_spg15

分解产物

CsEu(MoO4)2

计算时间

2023-05-10 02:50:11.307106

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: agm005284345).

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 agm005284345
data_agm005284345
_cell_length_a     7.73948
_cell_length_b     7.73948
_cell_length_c     7.93886
_cell_angle_alpha  62.15029
_cell_angle_beta   62.15029
_cell_angle_gamma  88.70818
_cell_volume       359.92251
_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
  Cs1 Cs 0.80685 0.19315 0.75000 1.00000
  Cs2 Cs 0.19315 0.80685 0.25000 1.00000
  Eu1 Eu 0.22926 0.77074 0.75000 1.00000
  Eu2 Eu 0.77074 0.22926 0.25000 1.00000
  Mo1 Mo 0.69058 0.69144 0.76856 1.00000
  Mo2 Mo 0.30942 0.30856 0.23144 1.00000
  Mo3 Mo 0.30856 0.30942 0.73144 1.00000
  Mo4 Mo 0.69144 0.69058 0.26856 1.00000
  O1 O 0.75531 0.61377 0.57292 1.00000
  O2 O 0.24469 0.38623 0.42708 1.00000
  O3 O 0.38623 0.24469 0.92708 1.00000
  O4 O 0.61377 0.75531 0.07292 1.00000
  O5 O 0.07439 0.38052 0.86640 1.00000
  O6 O 0.92561 0.61948 0.13360 1.00000
  O7 O 0.61948 0.92561 0.63360 1.00000
  O8 O 0.38052 0.07439 0.36640 1.00000
  O9 O 0.37268 0.58269 0.96854 1.00000
  O10 O 0.62732 0.41731 0.03146 1.00000
  O11 O 0.41731 0.62732 0.53146 1.00000
  O12 O 0.58269 0.37268 0.46854 1.00000
  O13 O 0.93843 0.78275 0.70655 1.00000
  O14 O 0.06157 0.21725 0.29345 1.00000
  O15 O 0.21725 0.06157 0.79345 1.00000
  O16 O 0.78275 0.93843 0.20655 1.00000

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