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Ce2Nd3U3N8

Alexandria ALEX

Alex-ID: agm089678122 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ce2Nd3U3N8
Alex-ID
agm089678122
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
250.72
ų
晶胞参数 a
7.0889
Å
晶胞参数 b
7.0889
Å
晶胞参数 c
7.0889
Å
α 角
59.79
°
β 角
59.79
°
γ 角
59.79
°

组成

元素组成（原子分数）
组成信息
化学式
Ce2Nd3U3N8
Ce
2.00 · 12.5%
Nd
3.00 · 18.8%
U
3.00 · 18.8%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0137
eV/atom
形成能
-1.6121
eV/atom
校正后总能量
-149.4627
eV
原始总能量
-149.4627
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
18.2726
总磁矩
2.9624
μB

其他信息

原型 ID

A2B3C3D8_19_spg166

分解产物

CeUN2 Ce2UN3 Nd2UN3

计算时间

2025-03-17 15:56:52

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: agm089678122).

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 agm089678122
data_agm089678122
_cell_length_a     7.08892
_cell_length_b     7.08892
_cell_length_c     7.08892
_cell_angle_alpha  59.79344
_cell_angle_beta   59.79344
_cell_angle_gamma  59.79344
_cell_volume       250.71672
_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 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.00000 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  U1 U 0.50000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.50000 0.50000 1.00000
  U3 U 0.50000 0.50000 0.00000 1.00000
  N1 N 0.25001 0.71796 0.25001 1.00000
  N2 N 0.74999 0.28204 0.74999 1.00000
  N3 N 0.71796 0.25001 0.25001 1.00000
  N4 N 0.28204 0.74999 0.74999 1.00000
  N5 N 0.25001 0.25001 0.71796 1.00000
  N6 N 0.74999 0.74999 0.28204 1.00000
  N7 N 0.26393 0.26393 0.26393 1.00000
  N8 N 0.73607 0.73607 0.73607 1.00000
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