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La5DyN6

Alexandria ALEX

Alex-ID: agm006129587 · 空间群: C2/m (#12)

基础信息

化学式
La5DyN6
Alex-ID
agm006129587
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
216.23
ų
晶胞参数 a
6.4272
Å
晶胞参数 b
6.4272
Å
晶胞参数 c
6.4102
Å
α 角
99.53
°
β 角
99.53
°
γ 角
120.06
°

组成

元素组成(原子分数)
组成信息
化学式
La5DyN6
N
6.00 · 50.0%
Dy
1.00 · 8.3%
La
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0338
eV/atom
形成能
-1.5449
eV/atom
校正后总能量
-95.4951
eV
原始总能量
-95.4951
eV

电子结构

间接带隙
0.2930
eV
直接带隙
0.3175
eV
费米能级态密度
0.1012
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_8_spg12

分解产物

DyN LaN

计算时间

2023-09-02 18:34:50.735645

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: agm006129587).

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 agm006129587
data_agm006129587
_cell_length_a     6.42718
_cell_length_b     6.42718
_cell_length_c     6.41020
_cell_angle_alpha  99.53343
_cell_angle_beta   99.53341
_cell_angle_gamma  120.05716
_cell_volume       216.22647
_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
  N1 N 0.40187 0.08115 0.24310 1.00000
  N2 N 0.91885 0.59813 0.75690 1.00000
  N3 N 0.23918 0.23918 0.75235 1.00000
  N4 N 0.76082 0.76082 0.24765 1.00000
  N5 N 0.08115 0.40187 0.24310 1.00000
  N6 N 0.59813 0.91885 0.75690 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  La1 La 0.83620 0.16380 0.50000 1.00000
  La2 La 0.66736 0.33264 0.00000 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  La4 La 0.33264 0.66736 1.00000 1.00000
  La5 La 0.16380 0.83620 0.50000 1.00000
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