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Y3Mo2

Alexandria ALEX

Alex-ID: agm005506840 · 空间群: Fdd2 (#43)

基础信息

化学式
Y3Mo2
Alex-ID
agm005506840
元素数
2
位点数
10
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
252.17
ų
晶胞参数 a
13.4165
Å
晶胞参数 b
12.1288
Å
晶胞参数 c
6.2475
Å
α 角
87.68
°
β 角
64.59
°
γ 角
27.73
°

组成

元素组成(原子分数)
组成信息
化学式
Y3Mo2
Y
6.00 · 60.0%
Mo
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.2211
eV/atom
形成能
0.2211
eV/atom
校正后总能量
-79.8922
eV
原始总能量
-79.8922
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
11.4257
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3_689_spg43

分解产物

Mo Y

计算时间

2023-03-20 13:36:25.823549

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: agm005506840).

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 agm005506840
data_agm005506840
_cell_length_a     13.41648
_cell_length_b     12.12883
_cell_length_c     6.24752
_cell_angle_alpha  87.67881
_cell_angle_beta   64.59295
_cell_angle_gamma  27.72824
_cell_volume       252.17021
_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
  Y1 Y 0.53151 0.25942 0.75088 1.00000
  Y2 Y 0.45819 0.75088 0.25942 1.00000
  Y3 Y 0.99058 0.71849 0.79181 1.00000
  Y4 Y 0.49912 0.79181 0.71849 1.00000
  Y5 Y 0.99420 0.00580 0.00580 1.00000
  Y6 Y 0.24420 0.25580 0.25580 1.00000
  Mo1 Mo 0.26813 0.67173 0.31217 1.00000
  Mo2 Mo 0.74797 0.31217 0.67173 1.00000
  Mo3 Mo 0.57827 0.98187 0.50203 1.00000
  Mo4 Mo 0.93783 0.50203 0.98187 1.00000
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