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LaY(WN3)2

Alexandria ALEX

Alex-ID: agm017928030 · 空间群: C2/c (#15)

基础信息

化学式
LaY(WN3)2
Alex-ID
agm017928030
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
337.40
ų
晶胞参数 a
7.5381
Å
晶胞参数 b
7.5381
Å
晶胞参数 c
6.5302
Å
α 角
72.63
°
β 角
107.37
°
γ 角
98.18
°

组成

元素组成(原子分数)
组成信息
化学式
LaY(WN3)2
La
2.00 · 10.0%
Y
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
0.0650
eV/atom
形成能
-1.1945
eV/atom
校正后总能量
-193.9137
eV
原始总能量
-193.9137
eV

电子结构

间接带隙
2.2415
eV
直接带隙
2.2596
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_2148_spg15

分解产物

LaY(WN3)2

计算时间

2025-02-07 12:21:35

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: agm017928030).

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 agm017928030
data_agm017928030
_cell_length_a     7.53805
_cell_length_b     7.53805
_cell_length_c     6.53016
_cell_angle_alpha  72.62518
_cell_angle_beta   107.37482
_cell_angle_gamma  98.17504
_cell_volume       337.39623
_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
  La1 La 0.09785 0.09785 0.75000 1.00000
  La2 La 0.90215 0.90215 0.25000 1.00000
  Y1 Y 0.70941 0.70941 0.75000 1.00000
  Y2 Y 0.29059 0.29059 0.25000 1.00000
  W1 W 0.20543 0.62284 0.79064 1.00000
  W2 W 0.62284 0.20543 0.70936 1.00000
  W3 W 0.79457 0.37716 0.20936 1.00000
  W4 W 0.37716 0.79457 0.29064 1.00000
  N1 N 0.00023 0.76926 0.66675 1.00000
  N2 N 0.76926 0.00023 0.83325 1.00000
  N3 N 0.99977 0.23074 0.33325 1.00000
  N4 N 0.23074 0.99977 0.16675 1.00000
  N5 N 0.12872 0.37987 0.85942 1.00000
  N6 N 0.37987 0.12872 0.64058 1.00000
  N7 N 0.87128 0.62013 0.14058 1.00000
  N8 N 0.62013 0.87128 0.35942 1.00000
  N9 N 0.35937 0.66475 0.58376 1.00000
  N10 N 0.66475 0.35937 0.91624 1.00000
  N11 N 0.64063 0.33525 0.41624 1.00000
  N12 N 0.33525 0.64063 0.08376 1.00000
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