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PmV(ZnN2)2

Alexandria ALEX

Alex-ID: agm026190909 · 空间群: Pmn2_1 (#31)

基础信息

化学式
PmV(ZnN2)2
Alex-ID
agm026190909
元素数
4
位点数
16
空间群
Pmn2_1 (#31)
晶系
orthorhombic
体积
216.00
ų
晶胞参数 a
5.3778
Å
晶胞参数 b
5.6969
Å
晶胞参数 c
7.0502
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
PmV(ZnN2)2
Pm
2.00 · 12.5%
V
2.00 · 12.5%
Zn
4.00 · 25.0%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.8808
eV/atom
校正后总能量
-110.5633
eV
原始总能量
-110.5633
eV

电子结构

间接带隙
2.0706
eV
直接带隙
2.1457
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_408_spg59

分解产物

PmV(ZnN2)2

计算时间

2024-10-16 06:05:59.318535

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: agm026190909).

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 agm026190909
data_agm026190909
_cell_length_a     5.37779
_cell_length_b     5.69694
_cell_length_c     7.05016
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.99559
_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 0.98247 0.16562 0.50000 1.00000
  Pm2 Pm 0.48247 0.83438 0.00000 1.00000
  V1 V 0.50115 0.80563 0.50000 1.00000
  V2 V 0.00115 0.19437 0.00000 1.00000
  Zn1 Zn 0.49687 0.33137 0.25362 1.00000
  Zn2 Zn 0.49687 0.33137 0.74638 1.00000
  Zn3 Zn 0.99687 0.66863 0.75362 1.00000
  Zn4 Zn 0.99687 0.66863 0.24638 1.00000
  N1 N 0.33925 0.22232 0.00000 1.00000
  N2 N 0.83925 0.77768 0.50000 1.00000
  N3 N 0.43872 0.12652 0.50000 1.00000
  N4 N 0.93872 0.87348 0.00000 1.00000
  N5 N 0.37231 0.66590 0.70981 1.00000
  N6 N 0.87231 0.33410 0.20981 1.00000
  N7 N 0.87231 0.33410 0.79019 1.00000
  N8 N 0.37231 0.66590 0.29019 1.00000
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