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Pm2VCrN5

Alexandria ALEX

Alex-ID: agm005164115 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Pm2VCrN5
Alex-ID
agm005164115
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
225.79
ų
晶胞参数 a
3.2867
Å
晶胞参数 b
7.0598
Å
晶胞参数 c
10.0060
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.46
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2VCrN5
Pm
4.00 · 22.2%
V
2.00 · 11.1%
Cr
2.00 · 11.1%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1031
eV/atom
形成能
-1.2193
eV/atom
校正后总能量
-157.9594
eV
原始总能量
-157.9594
eV

电子结构

间接带隙
0.0588
eV
直接带隙
0.1086
eV
费米能级态密度
2.4392
总磁矩
3.8708
μB

其他信息

原型 ID

ABC2D5_200_spg36

分解产物

Pm2CrN4 VN

计算时间

2023-01-17 00:37:35.128864

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: agm005164115).

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 agm005164115
data_agm005164115
_cell_length_a     3.28665
_cell_length_b     7.05984
_cell_length_c     10.00603
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.46026
_cell_volume       225.79485
_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 0.86498 0.72996 0.81475 1.00000
  Pm2 Pm 0.11772 0.23545 0.67723 1.00000
  Pm3 Pm 0.13502 0.27004 0.31475 1.00000
  Pm4 Pm 0.88228 0.76455 0.17723 1.00000
  V1 V 0.56035 0.12071 0.94439 1.00000
  V2 V 0.43965 0.87929 0.44439 1.00000
  Cr1 Cr 0.78797 0.57594 0.53173 1.00000
  Cr2 Cr 0.21203 0.42406 0.03173 1.00000
  N1 N 0.34432 0.68865 0.00675 1.00000
  N2 N 0.68461 0.36921 0.88206 1.00000
  N3 N 0.49831 0.99663 0.79060 1.00000
  N4 N 0.29341 0.58681 0.64607 1.00000
  N5 N 0.95598 0.91195 0.53039 1.00000
  N6 N 0.65568 0.31135 0.50675 1.00000
  N7 N 0.31539 0.63079 0.38206 1.00000
  N8 N 0.50169 0.00337 0.29060 1.00000
  N9 N 0.70659 0.41319 0.14607 1.00000
  N10 N 0.04402 0.08805 0.03039 1.00000
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