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LaSc(WN3)2

Alexandria ALEX

Alex-ID: agm016337995 · 空间群: C2/c (#15)

基础信息

化学式
LaSc(WN3)2
Alex-ID
agm016337995
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
293.77
ų
晶胞参数 a
7.1868
Å
晶胞参数 b
7.1868
Å
晶胞参数 c
6.0012
Å
α 角
77.04
°
β 角
102.96
°
γ 角
96.39
°

组成

元素组成(原子分数)
组成信息
化学式
LaSc(WN3)2
La
2.00 · 10.0%
Sc
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
0.0000
eV/atom
形成能
-1.2428
eV/atom
校正后总能量
-194.6158
eV
原始总能量
-194.6158
eV

电子结构

间接带隙
2.0522
eV
直接带隙
2.2355
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_543_spg15

分解产物

ScWN3 LaWN3

计算时间

2024-12-03 13:13:36

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: agm016337995).

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 agm016337995
data_agm016337995
_cell_length_a     7.18679
_cell_length_b     7.18679
_cell_length_c     6.00124
_cell_angle_alpha  77.04341
_cell_angle_beta   102.95659
_cell_angle_gamma  96.39258
_cell_volume       293.77260
_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 0.69347 0.69347 0.25000 1.00000
  La2 La 0.30653 0.30653 0.75000 1.00000
  Sc1 Sc 0.08229 0.08229 0.25000 1.00000
  Sc2 Sc 0.91771 0.91771 0.75000 1.00000
  W1 W 0.62012 0.19123 0.27929 1.00000
  W2 W 0.19123 0.62012 0.22071 1.00000
  W3 W 0.37988 0.80877 0.72071 1.00000
  W4 W 0.80877 0.37988 0.77929 1.00000
  N1 N 0.79860 0.00398 0.36891 1.00000
  N2 N 0.00398 0.79860 0.13109 1.00000
  N3 N 0.20140 0.99602 0.63109 1.00000
  N4 N 0.99602 0.20140 0.86891 1.00000
  N5 N 0.37797 0.09702 0.18547 1.00000
  N6 N 0.09702 0.37797 0.31453 1.00000
  N7 N 0.62203 0.90298 0.81453 1.00000
  N8 N 0.90298 0.62203 0.68547 1.00000
  N9 N 0.62524 0.34369 0.50668 1.00000
  N10 N 0.34369 0.62524 0.99332 1.00000
  N11 N 0.37476 0.65631 0.49332 1.00000
  N12 N 0.65631 0.37476 0.00668 1.00000
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