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Dy2YH7

Alexandria ALEX

Alex-ID: agm006197142 · 空间群: Imm2 (#44)

基础信息

化学式
Dy2YH7
Alex-ID
agm006197142
元素数
3
位点数
10
空间群
Imm2 (#44)
晶系
orthorhombic
体积
103.13
ų
晶胞参数 a
6.3318
Å
晶胞参数 b
5.1299
Å
晶胞参数 c
6.3282
Å
α 角
113.90
°
β 角
33.62
°
γ 角
113.88
°

组成

元素组成(原子分数)
组成信息
化学式
Dy2YH7
H
7.00 · 70.0%
Dy
2.00 · 20.0%
Y
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0113
eV/atom
形成能
-0.7532
eV/atom
校正后总能量
-45.8811
eV
原始总能量
-45.8811
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1275
eV
费米能级态密度
1.4094
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_355_spg2

分解产物

DyY3H8 Dy3YH8 DyH3

计算时间

2024-02-06 12:54:36

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: agm006197142).

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 agm006197142
data_agm006197142
_cell_length_a     6.33176
_cell_length_b     5.12988
_cell_length_c     6.32824
_cell_angle_alpha  113.89647
_cell_angle_beta   33.62127
_cell_angle_gamma  113.88220
_cell_volume       103.12624
_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
  H1 H 0.12355 0.82186 0.14693 1.00000
  H2 H 0.79445 0.98222 0.81773 1.00000
  H3 H 0.62479 0.55571 0.64781 1.00000
  H4 H 0.12352 0.29007 0.14697 1.00000
  H5 H 0.45147 0.64140 0.47568 1.00000
  H6 H 0.45132 0.12719 0.47548 1.00000
  H7 H 0.79471 0.47196 0.81793 1.00000
  Dy1 Dy 0.62322 0.05628 0.64673 1.00000
  Dy2 Dy 0.28679 0.71913 0.30986 1.00000
  Y1 Y 0.95859 0.39156 0.98303 1.00000
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