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Pr2W2N7

Alexandria ALEX

Alex-ID: agm003319210 · 空间群: C2/m (#12)

基础信息

化学式
Pr2W2N7
Alex-ID
agm003319210
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
149.17
ų
晶胞参数 a
6.3249
Å
晶胞参数 b
3.8316
Å
晶胞参数 c
6.3249
Å
α 角
83.64
°
β 角
80.99
°
γ 角
96.36
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2W2N7
Pr
2.00 · 18.2%
W
2.00 · 18.2%
N
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.2781
eV/atom
形成能
-0.7708
eV/atom
校正后总能量
-99.6201
eV
原始总能量
-99.6201
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.5649
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C7_135_spg12

分解产物

PrWN3 N2

计算时间

2022-01-22 11:37:31.796631

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: agm003319210).

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 agm003319210
data_agm003319210
_cell_length_a     6.32487
_cell_length_b     3.83163
_cell_length_c     6.32487
_cell_angle_alpha  83.64385
_cell_angle_beta   80.99293
_cell_angle_gamma  96.35615
_cell_volume       149.17423
_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
  Pr1 Pr 0.72075 0.50000 0.72075 1.00000
  Pr2 Pr 0.27925 0.50000 0.27925 1.00000
  W1 W 0.76856 0.00028 0.23144 1.00000
  W2 W 0.23144 0.99972 0.76856 1.00000
  N1 N 0.91898 0.10752 0.48560 1.00000
  N2 N 0.48560 0.89248 0.91898 1.00000
  N3 N 0.08102 0.89248 0.51440 1.00000
  N4 N 0.51440 0.10752 0.08102 1.00000
  N5 N 0.00000 0.00000 0.00000 1.00000
  N6 N 0.67826 0.51903 0.32174 1.00000
  N7 N 0.32174 0.48097 0.67826 1.00000
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