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Ce2TeNF

Alexandria ALEX

Alex-ID: agm020271484 · 空间群: C2/m (#12)

基础信息

化学式
Ce2TeNF
Alex-ID
agm020271484
元素数
4
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
221.74
ų
晶胞参数 a
6.9419
Å
晶胞参数 b
6.9419
Å
晶胞参数 c
9.7599
Å
α 角
59.04
°
β 角
120.96
°
γ 角
145.99
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2TeNF
Ce
4.00 · 40.0%
Te
2.00 · 20.0%
N
2.00 · 20.0%
F
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0082
eV/atom
形成能
-2.3207
eV/atom
校正后总能量
-71.9723
eV
原始总能量
-71.9723
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0083
eV
费米能级态密度
21.7411
总磁矩
4.0360
μB

其他信息

原型 ID

ABCD2_6_spg12

分解产物

Ce4Te3N2 Ce2NF3

计算时间

2025-01-21 07:22:04

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: agm020271484).

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 agm020271484
data_agm020271484
_cell_length_a     6.94193
_cell_length_b     6.94193
_cell_length_c     9.75986
_cell_angle_alpha  59.03808
_cell_angle_beta   120.96192
_cell_angle_gamma  145.99273
_cell_volume       221.74391
_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 0.45245 0.54755 0.68820 1.00000
  Ce2 Ce 0.54755 0.45245 0.31180 1.00000
  Ce3 Ce 0.84858 0.15142 0.92422 1.00000
  Ce4 Ce 0.15142 0.84858 0.07578 1.00000
  Te1 Te 0.82461 0.17539 0.36880 1.00000
  Te2 Te 0.17539 0.82461 0.63120 1.00000
  N1 N 0.03108 0.96892 0.17404 1.00000
  N2 N 0.96892 0.03108 0.82596 1.00000
  F1 F 0.34151 0.65849 0.06493 1.00000
  F2 F 0.65849 0.34151 0.93507 1.00000
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