Ce3(HoTe2)4

Alexandria ALEX

Alex-ID: agm005702828 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ce3(HoTe2)4

Alex-ID

agm005702828

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

481.04

Å³

晶胞参数 a

8.7658

晶胞参数 b

8.7921

晶胞参数 c

8.7921

α 角

90.10

β 角

119.84

γ 角

119.84

组成

元素组成（原子分数）

组成信息

化学式

Ce3(HoTe2)4

3.00 · 20.0%

4.00 · 26.7%

8.00 · 53.3%

能量与稳定性

凸包上方能量

0.0160

eV/atom

形成能

-1.3552

eV/atom

校正后总能量

-81.5768

原始总能量

-81.5768

电子结构

间接带隙

0.0000

直接带隙

0.0057

费米能级态密度

23.5094

总磁矩

3.7950

μB

其他信息

原型 ID

A3B4C8_84_spg12

分解产物

Ho3Te4 Ho5Te6 CeTe

计算时间

2023-06-29 19:56:00.123778

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: agm005702828).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005702828
data_agm005702828
_cell_length_a     8.76577
_cell_length_b     8.79208
_cell_length_c     8.79208
_cell_angle_alpha  90.10111
_cell_angle_beta   119.83868
_cell_angle_gamma  119.83868
_cell_volume       481.04408
_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 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.00000 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Ho4 Ho 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.50236 0.24686 0.24686 1.00000
  Te2 Te 0.00000 0.74837 0.25163 1.00000
  Te3 Te 0.99191 0.24836 0.24836 1.00000
  Te4 Te 0.50000 0.75422 0.24578 1.00000
  Te5 Te 0.50000 0.24578 0.75422 1.00000
  Te6 Te 0.00809 0.75164 0.75164 1.00000
  Te7 Te 1.00000 0.25163 0.74837 1.00000
  Te8 Te 0.49764 0.75314 0.75314 1.00000

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