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DyBeNiH9

Alexandria ALEX

Alex-ID: agm091637151 · 空间群: P1 (#1)

基础信息

化学式
DyBeNiH9
Alex-ID
agm091637151
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
100.33
ų
晶胞参数 a
3.9278
Å
晶胞参数 b
5.7553
Å
晶胞参数 c
5.8884
Å
α 角
130.64
°
β 角
88.64
°
γ 角
95.80
°

组成

元素组成(原子分数)
组成信息
化学式
DyBeNiH9
Dy
1.00 · 8.3%
Be
1.00 · 8.3%
Ni
1.00 · 8.3%
H
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0978
eV/atom
形成能
-0.2315
eV/atom
校正后总能量
-46.0500
eV
原始总能量
-46.0499
eV

电子结构

间接带隙
0.5717
eV
直接带隙
0.9908
eV
费米能级态密度
0.0064
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD9_26_spg1

分解产物

BeH4 DyH3 Dy(NiH3)2 H2

计算时间

2025-05-28 06:04:05

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: agm091637151).

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 agm091637151
data_agm091637151
_cell_length_a     3.92784
_cell_length_b     5.75528
_cell_length_c     5.88839
_cell_angle_alpha  130.64431
_cell_angle_beta   88.64055
_cell_angle_gamma  95.79831
_cell_volume       100.32803
_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
  Dy1 Dy 0.04068 0.57133 0.43095 1.00000
  Be1 Be 0.92519 0.17513 0.68802 1.00000
  Ni1 Ni 0.44689 0.11713 0.92757 1.00000
  H1 H 0.81796 0.87759 0.41206 1.00000
  H2 H 0.12088 0.99875 0.97365 1.00000
  H3 H 0.73772 0.35716 0.97816 1.00000
  H4 H 0.51557 0.25443 0.25019 1.00000
  H5 H 0.98001 0.39991 0.66064 1.00000
  H6 H 0.28522 0.07292 0.66240 1.00000
  H7 H 0.34589 0.64725 0.12417 1.00000
  H8 H 0.22988 0.77756 0.19765 1.00000
  H9 H 0.55412 0.75084 0.69454 1.00000
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