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PmTh2WN5

Alexandria ALEX

Alex-ID: agm005146901 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
PmTh2WN5
Alex-ID
agm005146901
元素数
4
位点数
18
空间群
P4/mbm (#127)
晶系
tetragonal
体积
278.93
ų
晶胞参数 a
5.9292
Å
晶胞参数 b
6.8588
Å
晶胞参数 c
6.8588
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
PmTh2WN5
Pm
2.00 · 11.1%
Th
4.00 · 22.2%
W
2.00 · 11.1%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.2782
eV/atom
形成能
-1.3228
eV/atom
校正后总能量
-168.4325
eV
原始总能量
-168.4325
eV

电子结构

间接带隙
0.6254
eV
直接带隙
0.6254
eV
费米能级态密度
-0.2373
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_267_spg127

分解产物

Pm5ThN6 Pm2WN4 Th3WN6 W

计算时间

2023-01-16 21:08:59.454979

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: agm005146901).

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 agm005146901
data_agm005146901
_cell_length_a     5.92915
_cell_length_b     6.85882
_cell_length_c     6.85882
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.92786
_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
  Pm1 Pm 0.00000 0.50000 0.50000 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.67173 0.17173 1.00000
  Th2 Th 0.50000 0.17173 0.32827 1.00000
  Th3 Th 0.50000 0.82827 0.67173 1.00000
  Th4 Th 0.50000 0.32827 0.82827 1.00000
  W1 W 0.00000 0.00000 0.50000 1.00000
  W2 W 0.00000 0.50000 0.00000 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.50000 0.00000 0.00000 1.00000
  N3 N 0.23486 0.14304 0.64304 1.00000
  N4 N 0.23486 0.85696 0.35696 1.00000
  N5 N 0.23486 0.35696 0.14304 1.00000
  N6 N 0.23486 0.64304 0.85696 1.00000
  N7 N 0.76514 0.14304 0.64304 1.00000
  N8 N 0.76514 0.64304 0.85696 1.00000
  N9 N 0.76514 0.85696 0.35696 1.00000
  N10 N 0.76514 0.35696 0.14304 1.00000
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