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Pm3ErZr2N6

Alexandria ALEX

Alex-ID: agm034789401 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Pm3ErZr2N6
Alex-ID
agm034789401
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
174.18
ų
晶胞参数 a
7.7344
Å
晶胞参数 b
7.7344
Å
晶胞参数 c
6.9426
Å
α 角
76.25
°
β 角
103.75
°
γ 角
154.38
°

组成

元素组成（原子分数）
组成信息
化学式
Pm3ErZr2N6
Pm
3.00 · 25.0%
Er
1.00 · 8.3%
Zr
2.00 · 16.7%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0051
eV/atom
形成能
-1.7869
eV/atom
校正后总能量
-105.0690
eV
原始总能量
-105.0690
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0213
eV
费米能级态密度
1.9112
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Pm3ErZr2N6

计算时间

2024-12-19 11:03:42

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: agm034789401).

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 agm034789401
data_agm034789401
_cell_length_a     7.73437
_cell_length_b     7.73437
_cell_length_c     6.94256
_cell_angle_alpha  76.24558
_cell_angle_beta   103.75442
_cell_angle_gamma  154.37592
_cell_volume       174.18461
_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 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.16677 0.83323 0.83312 1.00000
  Pm3 Pm 0.83323 0.16677 0.16688 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Zr1 Zr 0.16679 0.83321 0.33384 1.00000
  Zr2 Zr 0.83321 0.16679 0.66616 1.00000
  N1 N 0.66473 0.33527 0.10403 1.00000
  N2 N 0.32673 0.67327 0.43282 1.00000
  N3 N 0.33527 0.66473 0.89597 1.00000
  N4 N 0.99047 0.00953 0.75383 1.00000
  N5 N 0.00953 0.99047 0.24617 1.00000
  N6 N 0.67327 0.32673 0.56718 1.00000
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