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Tb2Dy3YN6

Alexandria ALEX

Alex-ID: agm034798681 · 空间群: C2/m (#12)

基础信息

化学式
Tb2Dy3YN6
Alex-ID
agm034798681
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
179.24
ų
晶胞参数 a
7.7864
Å
晶胞参数 b
7.7864
Å
晶胞参数 c
6.9666
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
Tb2Dy3YN6
Tb
2.00 · 16.7%
Dy
3.00 · 25.0%
Y
1.00 · 8.3%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0025
eV/atom
形成能
-1.8739
eV/atom
校正后总能量
-99.7403
eV
原始总能量
-99.7403
eV

电子结构

间接带隙
0.0493
eV
直接带隙
0.3395
eV
费米能级态密度
0.6059
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Tb4DyN5 Dy4YN5 Tb4YN5

计算时间

2024-11-08 01:56:51.048656

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: agm034798681).

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 agm034798681
data_agm034798681
_cell_length_a     7.78640
_cell_length_b     7.78640
_cell_length_c     6.96660
_cell_angle_alpha  77.07350
_cell_angle_beta   77.07350
_cell_angle_gamma  25.84998
_cell_volume       179.24470
_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
  Tb1 Tb 0.83347 0.83347 0.33295 1.00000
  Tb2 Tb 0.16653 0.16653 0.66705 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.83349 0.83349 0.83336 1.00000
  Dy3 Dy 0.16651 0.16651 0.16664 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  N1 N 0.33326 0.33326 0.08266 1.00000
  N2 N 0.66626 0.66626 0.41558 1.00000
  N3 N 0.66674 0.66674 0.91734 1.00000
  N4 N 0.99963 0.99963 0.74967 1.00000
  N5 N 0.00037 0.00037 0.25033 1.00000
  N6 N 0.33374 0.33374 0.58442 1.00000
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