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CeSN

Alexandria ALEX

Alex-ID: agm005704643 · 空间群: P2_1/c (#14)

基础信息

化学式
CeSN
Alex-ID
agm005704643
元素数
3
位点数
12
空间群
P2_1/c (#14)
晶系
monoclinic
体积
279.65
ų
晶胞参数 a
3.9499
Å
晶胞参数 b
8.1650
Å
晶胞参数 c
8.9011
Å
α 角
76.95
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CeSN
Ce
4.00 · 33.3%
S
4.00 · 33.3%
N
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2516
eV/atom
形成能
-1.6193
eV/atom
校正后总能量
-91.4870
eV
原始总能量
-88.8332
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
19.6704
总磁矩
5.3326
μB

其他信息

原型 ID

ABC_8936_spg14

分解产物

Ce4S6N Ce2SN2 N2

计算时间

2023-06-18 03:29:42.664530

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: agm005704643).

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 agm005704643
data_agm005704643
_cell_length_a     3.94991
_cell_length_b     8.16499
_cell_length_c     8.90108
_cell_angle_alpha  76.94512
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00003
_cell_volume       279.64908
_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 0.75213 0.41735 0.32637 1.00000
  Ce2 Ce 0.25213 0.08265 0.67363 1.00000
  Ce3 Ce 0.24787 0.58265 0.67363 1.00000
  Ce4 Ce 0.74787 0.91735 0.32637 1.00000
  S1 S 0.74974 0.33558 0.66145 1.00000
  S2 S 0.24974 0.16442 0.33855 1.00000
  S3 S 0.25026 0.66442 0.33855 1.00000
  S4 S 0.75026 0.83558 0.66145 1.00000
  N1 N 0.45033 0.01631 0.93670 1.00000
  N2 N 0.95033 0.48369 0.06330 1.00000
  N3 N 0.54967 0.98369 0.06330 1.00000
  N4 N 0.04967 0.51631 0.93670 1.00000
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