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Pr2UGeN5

Alexandria ALEX

Alex-ID: agm005149691 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Pr2UGeN5
Alex-ID
agm005149691
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
265.83
ų
晶胞参数 a
3.4817
Å
晶胞参数 b
7.4385
Å
晶胞参数 c
10.5575
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.53
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2UGeN5
Pr
4.00 · 22.2%
U
2.00 · 11.1%
Ge
2.00 · 11.1%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1545
eV/atom
形成能
-1.1845
eV/atom
校正后总能量
-151.7918
eV
原始总能量
-151.7918
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1007
eV
费米能级态密度
5.6289
总磁矩
1.3123
μB

其他信息

原型 ID

ABC2D5_217_spg36

分解产物

Pr3Ge6N11 Pr2UN4 UN2 Ge

计算时间

2023-01-16 19:04:20.806051

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: agm005149691).

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 agm005149691
data_agm005149691
_cell_length_a     3.48172
_cell_length_b     7.43852
_cell_length_c     10.55750
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.53465
_cell_volume       265.83405
_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 0.87010 0.74020 0.82157 1.00000
  Pr2 Pr 0.10749 0.21498 0.67965 1.00000
  Pr3 Pr 0.12990 0.25980 0.32157 1.00000
  Pr4 Pr 0.89251 0.78502 0.17965 1.00000
  U1 U 0.79566 0.59132 0.52395 1.00000
  U2 U 0.20434 0.40868 0.02395 1.00000
  Ge1 Ge 0.54534 0.09068 0.93953 1.00000
  Ge2 Ge 0.45466 0.90932 0.43953 1.00000
  N1 N 0.34861 0.69722 0.00589 1.00000
  N2 N 0.68027 0.36054 0.88656 1.00000
  N3 N 0.49304 0.98609 0.78181 1.00000
  N4 N 0.28791 0.57582 0.65570 1.00000
  N5 N 0.95755 0.91511 0.52931 1.00000
  N6 N 0.65139 0.30278 0.50589 1.00000
  N7 N 0.31973 0.63946 0.38656 1.00000
  N8 N 0.50696 0.01391 0.28181 1.00000
  N9 N 0.71209 0.42418 0.15570 1.00000
  N10 N 0.04245 0.08489 0.02931 1.00000
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