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Dy6Ni8Br

Alexandria ALEX

Alex-ID: agm072137458 · 空间群: C2/m (#12)

基础信息

化学式
Dy6Ni8Br
Alex-ID
agm072137458
元素数
3
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
322.77
ų
晶胞参数 a
5.3736
Å
晶胞参数 b
5.3700
Å
晶胞参数 c
11.9575
Å
α 角
108.92
°
β 角
95.54
°
γ 角
94.37
°

组成

元素组成(原子分数)
组成信息
化学式
Dy6Ni8Br
Dy
6.00 · 40.0%
Ni
8.00 · 53.3%
Br
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.1702
eV/atom
形成能
-0.4100
eV/atom
校正后总能量
-81.7165
eV
原始总能量
-81.7165
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
13.7338
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_740_spg1

分解产物

DyNiBr Dy15Ni32 DyNi

计算时间

2024-10-07 00:43:10.741247

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: agm072137458).

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 agm072137458
data_agm072137458
_cell_length_a     5.37360
_cell_length_b     5.36997
_cell_length_c     11.95752
_cell_angle_alpha  108.91603
_cell_angle_beta   95.53908
_cell_angle_gamma  94.36555
_cell_volume       322.76752
_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 0.91718 0.77993 0.70452 1.00000
  Dy2 Dy 0.24931 0.75087 1.00000 1.00000
  Dy3 Dy 0.41975 0.28205 0.70341 1.00000
  Dy4 Dy 0.08282 0.22007 0.29548 1.00000
  Dy5 Dy 0.75069 0.24913 0.00000 1.00000
  Dy6 Dy 0.58025 0.71795 0.29659 1.00000
  Ni1 Ni 0.21814 0.17964 0.89674 1.00000
  Ni2 Ni 0.78186 0.82036 0.10326 1.00000
  Ni3 Ni 0.94008 0.33150 0.77512 1.00000
  Ni4 Ni 0.44095 0.84840 0.79269 1.00000
  Ni5 Ni 0.27635 0.33449 0.10624 1.00000
  Ni6 Ni 0.05992 0.66850 0.22488 1.00000
  Ni7 Ni 0.55905 0.15160 0.20731 1.00000
  Ni8 Ni 0.72365 0.66551 0.89376 1.00000
  Br1 Br 0.50000 0.50000 0.50000 1.00000
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