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CaY5(MoO6)2

Alexandria ALEX

Alex-ID: agm005285937 · 空间群: P1 (#1)

基础信息

化学式
CaY5(MoO6)2
Alex-ID
agm005285937
元素数
4
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
287.07
ų
晶胞参数 a
5.8217
Å
晶胞参数 b
6.6665
Å
晶胞参数 c
8.7372
Å
α 角
75.21
°
β 角
84.49
°
γ 角
115.68
°

组成

元素组成(原子分数)
组成信息
化学式
CaY5(MoO6)2
Ca
1.00 · 5.0%
Y
5.00 · 25.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1845
eV/atom
形成能
-3.2288
eV/atom
校正后总能量
-180.0532
eV
原始总能量
-164.5637
eV

电子结构

间接带隙
1.6398
eV
直接带隙
1.7254
eV
费米能级态密度
0.0000
总磁矩
5.0000
μB

其他信息

原型 ID

AB2C5D12_19_spg1

分解产物

CaMoO3 Y3MoO6 Y2O3

计算时间

2023-05-08 14:06:09.534747

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: agm005285937).

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 agm005285937
data_agm005285937
_cell_length_a     5.82168
_cell_length_b     6.66652
_cell_length_c     8.73718
_cell_angle_alpha  75.21068
_cell_angle_beta   84.49297
_cell_angle_gamma  115.67506
_cell_volume       287.06619
_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 0.98815 0.55812 0.00994 1.00000
  Y1 Y 0.98248 0.47047 0.58851 1.00000
  Y2 Y 0.48164 0.48585 0.30771 1.00000
  Y3 Y 0.52821 0.58988 0.72524 1.00000
  Y4 Y 0.80413 0.04219 0.35289 1.00000
  Y5 Y 0.19408 0.00746 0.65690 1.00000
  Mo1 Mo 0.74557 0.01046 0.97690 1.00000
  Mo2 Mo 0.30444 0.10744 0.04294 1.00000
  O1 O 0.87701 0.84106 0.16630 1.00000
  O2 O 0.15670 0.21171 0.84440 1.00000
  O3 O 0.63612 0.27290 0.82990 1.00000
  O4 O 0.33665 0.81452 0.07898 1.00000
  O5 O 0.43256 0.68860 0.46498 1.00000
  O6 O 0.08676 0.24468 0.48259 1.00000
  O7 O 0.60712 0.26645 0.47905 1.00000
  O8 O 0.21452 0.67996 0.75718 1.00000
  O9 O 0.21906 0.30791 0.15146 1.00000
  O10 O 0.64844 0.19093 0.14772 1.00000
  O11 O 0.78846 0.78396 0.85810 1.00000
  O12 O 0.91187 0.77562 0.53367 1.00000
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