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YEr(WN3)2

Alexandria ALEX

Alex-ID: agm004977445 · 空间群: C2/c (#15)

基础信息

化学式
YEr(WN3)2
Alex-ID
agm004977445
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
314.43
ų
晶胞参数 a
6.3051
Å
晶胞参数 b
7.4004
Å
晶胞参数 c
7.4004
Å
α 角
81.02
°
β 角
72.87
°
γ 角
72.87
°

组成

元素组成(原子分数)
组成信息
化学式
YEr(WN3)2
Y
2.00 · 10.0%
Er
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
0.0093
eV/atom
形成能
-1.2291
eV/atom
校正后总能量
-193.8762
eV
原始总能量
-193.8762
eV

电子结构

间接带隙
2.1655
eV
直接带隙
2.3740
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_91_spg15

分解产物

YEr(WN3)2

计算时间

2022-07-29 03:13:18.022865

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: agm004977445).

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 agm004977445
data_agm004977445
_cell_length_a     6.30515
_cell_length_b     7.40042
_cell_length_c     7.40042
_cell_angle_alpha  81.01883
_cell_angle_beta   72.86698
_cell_angle_gamma  72.86698
_cell_volume       314.43164
_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
  Y1 Y 0.25000 0.90855 0.09145 1.00000
  Y2 Y 0.75000 0.09145 0.90855 1.00000
  Er1 Er 0.25000 0.28486 0.71514 1.00000
  Er2 Er 0.75000 0.71514 0.28486 1.00000
  W1 W 0.28253 0.79781 0.62076 1.00000
  W2 W 0.21747 0.37924 0.20219 1.00000
  W3 W 0.71747 0.20219 0.37924 1.00000
  W4 W 0.78253 0.62076 0.79781 1.00000
  N1 N 0.15794 0.99840 0.77985 1.00000
  N2 N 0.34206 0.22015 0.00160 1.00000
  N3 N 0.84206 0.00160 0.22015 1.00000
  N4 N 0.65794 0.77985 0.99840 1.00000
  N5 N 0.34145 0.88316 0.37431 1.00000
  N6 N 0.15855 0.62569 0.11684 1.00000
  N7 N 0.65855 0.11684 0.62569 1.00000
  N8 N 0.84145 0.37431 0.88316 1.00000
  N9 N 0.08600 0.62785 0.66329 1.00000
  N10 N 0.41400 0.33671 0.37215 1.00000
  N11 N 0.91400 0.37215 0.33671 1.00000
  N12 N 0.58600 0.66329 0.62785 1.00000
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