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DyCrH6

Alexandria ALEX

Alex-ID: agm079344211 · 空间群: P3m1 (#156)

基础信息

化学式
DyCrH6
Alex-ID
agm079344211
元素数
3
位点数
8
空间群
P3m1 (#156)
晶系
trigonal
体积
73.98
ų
晶胞参数 a
4.7853
Å
晶胞参数 b
4.7853
Å
晶胞参数 c
3.7301
Å
α 角
89.88
°
β 角
90.12
°
γ 角
119.99
°

组成

元素组成(原子分数)
组成信息
化学式
DyCrH6
Dy
1.00 · 12.5%
Cr
1.00 · 12.5%
H
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.0999
eV/atom
形成能
-0.2817
eV/atom
校正后总能量
-35.9192
eV
原始总能量
-35.9192
eV

电子结构

间接带隙
0.4051
eV
直接带隙
0.5101
eV
费米能级态密度
0.0295
总磁矩
3.0026
μB

其他信息

原型 ID

ABC6_1980_spg119

分解产物

CrH DyH3 H2

计算时间

2025-06-25 18:55:45

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: agm079344211).

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 agm079344211
data_agm079344211
_cell_length_a     4.78534
_cell_length_b     4.78534
_cell_length_c     3.73009
_cell_angle_alpha  89.88011
_cell_angle_beta   90.11989
_cell_angle_gamma  119.98980
_cell_volume       73.98068
_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 0.89416 0.10584 0.40317 1.00000
  Cr1 Cr 0.22758 0.77242 0.75513 1.00000
  H1 H 0.38327 0.61673 0.45641 1.00000
  H2 H 0.03450 0.96550 0.90877 1.00000
  H3 H 0.38365 0.08500 0.45647 1.00000
  H4 H 0.61419 0.96538 0.90817 1.00000
  H5 H 0.91500 0.61635 0.45647 1.00000
  H6 H 0.03462 0.38581 0.90817 1.00000
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