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ReWN3

Alexandria ALEX

Alex-ID: agm005243547 · 空间群: P-1 (#2)

基础信息

化学式
ReWN3
Alex-ID
agm005243547
元素数
3
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
248.12
ų
晶胞参数 a
3.8901
Å
晶胞参数 b
8.0494
Å
晶胞参数 c
8.5446
Å
α 角
107.81
°
β 角
91.13
°
γ 角
102.04
°

组成

元素组成(原子分数)
组成信息
化学式
ReWN3
Re
4.00 · 20.0%
W
4.00 · 20.0%
N
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.3220
eV/atom
形成能
-0.0834
eV/atom
校正后总能量
-198.7028
eV
原始总能量
-198.7028
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1235
eV
费米能级态密度
5.1575
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_4613_spg2

分解产物

Re2N3 W2N3

计算时间

2023-05-08 06:45:08.720018

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: agm005243547).

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 agm005243547
data_agm005243547
_cell_length_a     3.89007
_cell_length_b     8.04943
_cell_length_c     8.54462
_cell_angle_alpha  107.81218
_cell_angle_beta   91.13235
_cell_angle_gamma  102.03776
_cell_volume       248.12427
_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
  Re1 Re 0.70989 0.55634 0.69893 1.00000
  Re2 Re 0.29011 0.44366 0.30107 1.00000
  Re3 Re 0.86432 0.12416 0.12446 1.00000
  Re4 Re 0.13568 0.87584 0.87554 1.00000
  W1 W 0.13690 0.74571 0.53856 1.00000
  W2 W 0.86310 0.25429 0.46144 1.00000
  W3 W 0.98564 0.80768 0.16968 1.00000
  W4 W 0.01436 0.19232 0.83032 1.00000
  N1 N 0.81718 0.01085 0.33015 1.00000
  N2 N 0.18282 0.98915 0.66985 1.00000
  N3 N 0.79666 0.67609 0.95179 1.00000
  N4 N 0.20334 0.32391 0.04821 1.00000
  N5 N 0.30387 0.01169 0.12061 1.00000
  N6 N 0.69613 0.98831 0.87939 1.00000
  N7 N 0.61660 0.65530 0.49077 1.00000
  N8 N 0.38340 0.34470 0.50923 1.00000
  N9 N 0.75040 0.34717 0.27206 1.00000
  N10 N 0.24960 0.65283 0.72794 1.00000
  N11 N 0.19216 0.67576 0.27924 1.00000
  N12 N 0.80784 0.32424 0.72076 1.00000
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