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DyTm(WN3)2

Alexandria ALEX

Alex-ID: agm063347735 · 空间群: C2/c (#15)

基础信息

化学式
DyTm(WN3)2
Alex-ID
agm063347735
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
294.68
ų
晶胞参数 a
7.1784
Å
晶胞参数 b
7.1784
Å
晶胞参数 c
5.9009
Å
α 角
79.90
°
β 角
100.10
°
γ 角
92.69
°

组成

元素组成(原子分数)
组成信息
化学式
DyTm(WN3)2
Dy
2.00 · 10.0%
Tm
2.00 · 10.0%
W
4.00 · 20.0%
N
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0412
eV/atom
形成能
-1.2084
eV/atom
校正后总能量
-189.5606
eV
原始总能量
-189.5606
eV

电子结构

间接带隙
2.1499
eV
直接带隙
2.1859
eV
费米能级态密度
0.0000
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2D6_307_spg15

分解产物

DyTm(WN3)2

计算时间

2025-01-15 05:24:29

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: agm063347735).

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 agm063347735
data_agm063347735
_cell_length_a     7.17837
_cell_length_b     7.17837
_cell_length_c     5.90091
_cell_angle_alpha  79.90273
_cell_angle_beta   100.09727
_cell_angle_gamma  92.69003
_cell_volume       294.68035
_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 0.09385 0.09385 0.75000 1.00000
  Dy2 Dy 0.90615 0.90615 0.25000 1.00000
  Tm1 Tm 0.71222 0.71222 0.75000 1.00000
  Tm2 Tm 0.28778 0.28778 0.25000 1.00000
  W1 W 0.61281 0.21207 0.78481 1.00000
  W2 W 0.21207 0.61281 0.71519 1.00000
  W3 W 0.38719 0.78793 0.21519 1.00000
  W4 W 0.78793 0.38719 0.28481 1.00000
  N1 N 0.78186 0.01235 0.85374 1.00000
  N2 N 0.01235 0.78186 0.64626 1.00000
  N3 N 0.21814 0.98765 0.14626 1.00000
  N4 N 0.98765 0.21814 0.35374 1.00000
  N5 N 0.38822 0.13866 0.63262 1.00000
  N6 N 0.13866 0.38822 0.86738 1.00000
  N7 N 0.61178 0.86134 0.36738 1.00000
  N8 N 0.86134 0.61178 0.13262 1.00000
  N9 N 0.58362 0.29499 0.07241 1.00000
  N10 N 0.29499 0.58362 0.42759 1.00000
  N11 N 0.41638 0.70501 0.92759 1.00000
  N12 N 0.70501 0.41638 0.57241 1.00000
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