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Ce3PrN4

Alexandria ALEX

Alex-ID: agm017135659 · 空间群: P6_3/mmc (#194)

基础信息

化学式
Ce3PrN4
Alex-ID
agm017135659
元素数
3
位点数
16
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
262.54
ų
晶胞参数 a
3.5880
Å
晶胞参数 b
3.5880
Å
晶胞参数 c
23.5486
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ce3PrN4
Ce
6.00 · 37.5%
Pr
2.00 · 12.5%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0128
eV/atom
形成能
-1.6351
eV/atom
校正后总能量
-134.9520
eV
原始总能量
-134.9520
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
14.0788
总磁矩
0.9765
μB

其他信息

原型 ID

AB3C4_75_spg194

分解产物

CePrN2 CeN

计算时间

2024-10-27 07:42:15.767699

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: agm017135659).

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 agm017135659
data_agm017135659
_cell_length_a     3.58796
_cell_length_b     3.58796
_cell_length_c     23.54862
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       262.53796
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.33333 0.66667 0.87589 1.00000
  Ce4 Ce 0.66667 0.33333 0.12411 1.00000
  Ce5 Ce 0.66667 0.33333 0.37589 1.00000
  Ce6 Ce 0.33333 0.66667 0.62411 1.00000
  Pr1 Pr 0.66667 0.33333 0.75000 1.00000
  Pr2 Pr 0.33333 0.66667 0.25000 1.00000
  N1 N 0.66667 0.33333 0.93848 1.00000
  N2 N 0.33333 0.66667 0.06152 1.00000
  N3 N 0.33333 0.66667 0.43848 1.00000
  N4 N 0.66667 0.33333 0.56152 1.00000
  N5 N 0.00000 0.00000 0.81954 1.00000
  N6 N 0.00000 0.00000 0.18046 1.00000
  N7 N 0.00000 0.00000 0.31954 1.00000
  N8 N 0.00000 0.00000 0.68046 1.00000
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