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Ce4ZrN5

Alexandria ALEX

Alex-ID: agm057636710 · 空间群: I4/m (#87)

基础信息

化学式
Ce4ZrN5
Alex-ID
agm057636710
元素数
3
位点数
10
空间群
I4/m (#87)
晶系
tetragonal
体积
152.16
ų
晶胞参数 a
6.0683
Å
晶胞参数 b
6.0683
Å
晶胞参数 c
6.0683
Å
α 角
99.62
°
β 角
99.62
°
γ 角
131.74
°

组成

元素组成(原子分数)
组成信息
化学式
Ce4ZrN5
Ce
4.00 · 40.0%
Zr
1.00 · 10.0%
N
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.0213
eV/atom
形成能
-1.7246
eV/atom
校正后总能量
-89.2916
eV
原始总能量
-89.2916
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
10.3441
总磁矩
-0.0006
μB

其他信息

原型 ID

AB4C5_3_spg79

分解产物

CeZrN2 CeN

计算时间

2024-12-05 12:50:39

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: agm057636710).

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 agm057636710
data_agm057636710
_cell_length_a     6.06827
_cell_length_b     6.06827
_cell_length_c     6.06827
_cell_angle_alpha  99.61965
_cell_angle_beta   99.61965
_cell_angle_gamma  131.74268
_cell_volume       152.16337
_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 0.79901 0.40014 0.19914 1.00000
  Ce2 Ce 0.59986 0.79901 0.39887 1.00000
  Ce3 Ce 0.40014 0.20099 0.60113 1.00000
  Ce4 Ce 0.20099 0.59986 0.80086 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  N1 N 0.28471 0.90393 0.18864 1.00000
  N2 N 0.09607 0.28471 0.38079 1.00000
  N3 N 0.90393 0.71529 0.61921 1.00000
  N4 N 0.71529 0.09607 0.81136 1.00000
  N5 N 0.50000 0.50000 0.00000 1.00000
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