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Ce2HoTe3

Alexandria ALEX

Alex-ID: agm017155390 · 空间群: Pnma (#62)

基础信息

化学式
Ce2HoTe3
Alex-ID
agm017155390
元素数
3
位点数
24
空间群
Pnma (#62)
晶系
orthorhombic
体积
740.79
ų
晶胞参数 a
6.2789
Å
晶胞参数 b
8.8970
Å
晶胞参数 c
13.2608
Å
α 角
90.00
°
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
Ce2HoTe3
Ce
8.00 · 33.3%
Ho
4.00 · 16.7%
Te
12.00 · 50.0%

能量与稳定性

凸包上方能量
0.0095
eV/atom
形成能
-1.3267
eV/atom
校正后总能量
-135.3256
eV
原始总能量
-135.3255
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
58.3561
总磁矩
-9.8267
μB

其他信息

原型 ID

AB2C3_359_spg14

分解产物

Ce3HoTe4 HoTe

计算时间

2025-04-15 13:01:13

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: agm017155390).

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 agm017155390
data_agm017155390
_cell_length_a     6.27886
_cell_length_b     8.89696
_cell_length_c     13.26082
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       740.78637
_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 0.25000 0.87531 0.74356 1.00000
  Ce2 Ce 0.25000 0.37531 0.75644 1.00000
  Ce3 Ce 0.25000 0.87721 0.41807 1.00000
  Ce4 Ce 0.25000 0.37721 0.08193 1.00000
  Ce5 Ce 0.75000 0.62279 0.91807 1.00000
  Ce6 Ce 0.75000 0.12279 0.58193 1.00000
  Ce7 Ce 0.75000 0.62469 0.24356 1.00000
  Ce8 Ce 0.75000 0.12469 0.25644 1.00000
  Ho1 Ho 0.25000 0.87137 0.08920 1.00000
  Ho2 Ho 0.25000 0.37137 0.41080 1.00000
  Ho3 Ho 0.75000 0.62863 0.58920 1.00000
  Ho4 Ho 0.75000 0.12863 0.91080 1.00000
  Te1 Te 0.25000 0.61381 0.57888 1.00000
  Te2 Te 0.25000 0.11381 0.92112 1.00000
  Te3 Te 0.25000 0.63642 0.91987 1.00000
  Te4 Te 0.25000 0.13642 0.58013 1.00000
  Te5 Te 0.25000 0.62457 0.25139 1.00000
  Te6 Te 0.25000 0.12457 0.24861 1.00000
  Te7 Te 0.75000 0.87543 0.75139 1.00000
  Te8 Te 0.75000 0.37543 0.74861 1.00000
  Te9 Te 0.75000 0.86358 0.41987 1.00000
  Te10 Te 0.75000 0.36358 0.08013 1.00000
  Te11 Te 0.75000 0.88619 0.07888 1.00000
  Te12 Te 0.75000 0.38619 0.42112 1.00000
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