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Ba5DySe6

Alexandria ALEX

Alex-ID: agm003676598 · 空间群: C2/m (#12)

基础信息

化学式
Ba5DySe6
Alex-ID
agm003676598
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
412.11
ų
晶胞参数 a
7.9547
Å
晶胞参数 b
7.9758
Å
晶胞参数 c
7.9655
Å
α 角
59.96
°
β 角
80.33
°
γ 角
70.40
°

组成

元素组成(原子分数)
组成信息
化学式
Ba5DySe6
Ba
5.00 · 41.7%
Dy
1.00 · 8.3%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0326
eV/atom
形成能
-1.9659
eV/atom
校正后总能量
-58.7518
eV
原始总能量
-58.7518
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
2.5507
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_8_spg12

分解产物

DySe BaSe

计算时间

2022-04-10 02:51:33.308726

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: agm003676598).

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 agm003676598
data_agm003676598
_cell_length_a     7.95467
_cell_length_b     7.97579
_cell_length_c     7.96546
_cell_angle_alpha  59.95711
_cell_angle_beta   80.32996
_cell_angle_gamma  70.39626
_cell_volume       412.11396
_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
  Ba1 Ba 0.50000 0.17079 0.65843 1.00000
  Ba2 Ba 0.00000 0.33431 0.33138 1.00000
  Ba3 Ba 0.50000 0.50000 0.00000 1.00000
  Ba4 Ba 1.00000 0.66569 0.66862 1.00000
  Ba5 Ba 0.50000 0.82921 0.34157 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.76841 0.07696 0.30577 1.00000
  Se2 Se 0.23159 0.61726 0.30577 1.00000
  Se3 Se 0.23434 0.22560 0.00000 1.00000
  Se4 Se 0.76566 0.77440 0.00000 1.00000
  Se5 Se 0.76841 0.38274 0.69423 1.00000
  Se6 Se 0.23159 0.92304 0.69423 1.00000
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