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CePr2(TeN)2

Alexandria ALEX

Alex-ID: agm024695410 · 空间群: C2/m (#12)

基础信息

化学式
CePr2(TeN)2
Alex-ID
agm024695410
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
176.20
ų
晶胞参数 a
6.7039
Å
晶胞参数 b
6.7039
Å
晶胞参数 c
7.8915
Å
α 角
59.40
°
β 角
120.60
°
γ 角
143.97
°

组成

元素组成(原子分数)
组成信息
化学式
CePr2(TeN)2
Ce
1.00 · 14.3%
Pr
2.00 · 28.6%
Te
2.00 · 28.6%
N
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0226
eV/atom
形成能
-1.6069
eV/atom
校正后总能量
-48.9385
eV
原始总能量
-48.9385
eV

电子结构

间接带隙
0.9730
eV
直接带隙
1.0725
eV
费米能级态密度
-0.0298
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_49_spg12

分解产物

Ce2TeN2 Pr4Te3N2

计算时间

2025-03-05 07:34:48

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: agm024695410).

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 agm024695410
data_agm024695410
_cell_length_a     6.70390
_cell_length_b     6.70390
_cell_length_c     7.89145
_cell_angle_alpha  59.40134
_cell_angle_beta   120.59866
_cell_angle_gamma  143.97312
_cell_volume       176.20053
_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 0.50000 1.00000
  Pr1 Pr 0.80312 0.19688 0.72801 1.00000
  Pr2 Pr 0.19688 0.80312 0.27199 1.00000
  Te1 Te 0.42759 0.57241 0.15183 1.00000
  Te2 Te 0.57241 0.42759 0.84817 1.00000
  N1 N 0.81187 0.18813 0.42943 1.00000
  N2 N 0.18813 0.81187 0.57057 1.00000
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