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Dy5TmN6

Alexandria ALEX

Alex-ID: agm034796552 · 空间群: C2/m (#12)

基础信息

化学式
Dy5TmN6
Alex-ID
agm034796552
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
176.09
ų
晶胞参数 a
7.7404
Å
晶胞参数 b
7.7404
Å
晶胞参数 c
6.9257
Å
α 角
77.07
°
β 角
77.07
°
γ 角
25.85
°

组成

元素组成(原子分数)
组成信息
化学式
Dy5TmN6
Dy
5.00 · 41.7%
Tm
1.00 · 8.3%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0031
eV/atom
形成能
-1.9086
eV/atom
校正后总能量
-98.1085
eV
原始总能量
-98.1085
eV

电子结构

间接带隙
0.0605
eV
直接带隙
0.3546
eV
费米能级态密度
0.6069
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

TmN DyN

计算时间

2024-11-02 04:38:58.271513

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: agm034796552).

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 agm034796552
data_agm034796552
_cell_length_a     7.74036
_cell_length_b     7.74036
_cell_length_c     6.92574
_cell_angle_alpha  77.07458
_cell_angle_beta   77.07458
_cell_angle_gamma  25.84980
_cell_volume       176.09190
_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 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.16611 0.16611 0.16629 1.00000
  Dy3 Dy 0.83389 0.83389 0.83371 1.00000
  Dy4 Dy 0.16620 0.16620 0.66766 1.00000
  Dy5 Dy 0.83380 0.83380 0.33234 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  N1 N 0.66520 0.66520 0.91736 1.00000
  N2 N 0.33365 0.33365 0.58360 1.00000
  N3 N 0.33480 0.33480 0.08264 1.00000
  N4 N 0.00011 0.00011 0.24683 1.00000
  N5 N 0.99989 0.99989 0.75317 1.00000
  N6 N 0.66635 0.66635 0.41640 1.00000
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