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Ce2PrSm3N6

Alexandria ALEX

Alex-ID: agm026756089 · 空间群: C2/m (#12)

基础信息

化学式
Ce2PrSm3N6
Alex-ID
agm026756089
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
197.00
ų
晶胞参数 a
8.0227
Å
晶胞参数 b
8.0227
Å
晶胞参数 c
7.1941
Å
α 角
77.13
°
β 角
102.87
°
γ 角
154.09
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2PrSm3N6
Ce
2.00 · 16.7%
Pr
1.00 · 8.3%
Sm
3.00 · 25.0%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0111
eV/atom
形成能
-1.6555
eV/atom
校正后总能量
-98.4025
eV
原始总能量
-98.4025
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0030
eV
费米能级态密度
5.4848
总磁矩
0.2088
μB

其他信息

原型 ID

AB2C3D6_598_spg1

分解产物

CePrN2 CeSm5N6 CeSm2N3

计算时间

2025-01-18 15:24:41

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: agm026756089).

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 agm026756089
data_agm026756089
_cell_length_a     8.02271
_cell_length_b     8.02271
_cell_length_c     7.19411
_cell_angle_alpha  77.13454
_cell_angle_beta   102.86546
_cell_angle_gamma  154.08613
_cell_volume       197.00498
_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 0.83337 0.16663 0.66687 1.00000
  Ce2 Ce 0.16663 0.83337 0.33313 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.83277 0.16723 0.16594 1.00000
  Sm3 Sm 0.16723 0.83277 0.83406 1.00000
  N1 N 0.33056 0.66944 0.90705 1.00000
  N2 N 0.66929 0.33071 0.57805 1.00000
  N3 N 0.66944 0.33056 0.09295 1.00000
  N4 N 0.00499 0.99501 0.25883 1.00000
  N5 N 0.99501 0.00499 0.74117 1.00000
  N6 N 0.33071 0.66929 0.42195 1.00000
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