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CePtI

Alexandria ALEX

Alex-ID: agm005678024 · 空间群: R-3m (#166)

基础信息

化学式
CePtI
Alex-ID
agm005678024
元素数
3
位点数
6
空间群
R-3m (#166)
晶系
trigonal
体积
197.93
ų
晶胞参数 a
4.3652
Å
晶胞参数 b
4.3652
Å
晶胞参数 c
12.2538
Å
α 角
90.17
°
β 角
100.08
°
γ 角
120.02
°

组成

元素组成(原子分数)
组成信息
化学式
CePtI
Ce
2.00 · 33.3%
Pt
2.00 · 33.3%
I
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0664
eV/atom
形成能
-1.1364
eV/atom
校正后总能量
-33.9625
eV
原始总能量
-33.9625
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
12.5354
总磁矩
2.0465
μB

其他信息

原型 ID

ABC_8468_spg166

分解产物

Ce3Pt4 Ce3Pt5 CeI3

计算时间

2023-06-19 10:17:33.035868

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: agm005678024).

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 agm005678024
data_agm005678024
_cell_length_a     4.36515
_cell_length_b     4.36515
_cell_length_c     12.25380
_cell_angle_alpha  90.16917
_cell_angle_beta   100.08260
_cell_angle_gamma  120.01742
_cell_volume       197.92545
_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 0.89240 0.44471 0.33711 1.00000
  Ce2 Ce 0.10760 0.55529 0.66289 1.00000
  Pt1 Pt 0.30411 0.15164 0.45575 1.00000
  Pt2 Pt 0.69589 0.84836 0.54425 1.00000
  I1 I 0.55803 0.28214 0.84017 1.00000
  I2 I 0.44197 0.71786 0.15983 1.00000
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