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Y7In3H2

Alexandria ALEX

Alex-ID: agm006359010 · 空间群: Cmmm (#65)

基础信息

化学式
Y7In3H2
Alex-ID
agm006359010
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
286.19
ų
晶胞参数 a
4.4588
Å
晶胞参数 b
4.8890
Å
晶胞参数 c
13.3540
Å
α 角
79.47
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y7In3H2
Y
7.00 · 58.3%
In
3.00 · 25.0%
H
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0640
eV/atom
形成能
-0.4243
eV/atom
校正后总能量
-65.1211
eV
原始总能量
-65.1211
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
10.9320
总磁矩
0.1877
μB

其他信息

原型 ID

A2B3C7_13_spg10

分解产物

Y2In YH2

计算时间

2024-02-24 07:24:50

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: agm006359010).

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 agm006359010
data_agm006359010
_cell_length_a     4.45876
_cell_length_b     4.88896
_cell_length_c     13.35396
_cell_angle_alpha  79.46503
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       286.19243
_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 0.50000 0.20493 0.59040 1.00000
  Y2 Y 0.50000 0.79507 0.40960 1.00000
  Y3 Y 0.00000 0.09365 0.81324 1.00000
  Y4 Y 0.00000 0.50000 0.00000 1.00000
  Y5 Y 0.00000 0.90635 0.18676 1.00000
  Y6 Y 0.50000 0.39048 0.21881 1.00000
  Y7 Y 0.50000 0.60952 0.78119 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.69664 0.60712 1.00000
  In3 In 0.00000 0.30336 0.39288 1.00000
  H1 H 0.50000 0.12168 0.75824 1.00000
  H2 H 0.50000 0.87832 0.24176 1.00000
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