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DyHo2Te3

Alexandria ALEX

Alex-ID: agm005652176 · 空间群: R-3c (#167)

基础信息

化学式
DyHo2Te3
Alex-ID
agm005652176
元素数
3
位点数
12
空间群
R-3c (#167)
晶系
trigonal
体积
349.80
ų
晶胞参数 a
7.2281
Å
晶胞参数 b
7.2281
Å
晶胞参数 c
8.7855
Å
α 角
65.71
°
β 角
65.71
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
DyHo2Te3
Dy
2.00 · 16.7%
Ho
4.00 · 33.3%
Te
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0116
eV/atom
形成能
-1.2776
eV/atom
校正后总能量
-61.7029
eV
原始总能量
-61.7029
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
9.3453
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_670_spg167

分解产物

HoTe DyTe

计算时间

2023-08-25 06:11:20.337879

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: agm005652176).

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 agm005652176
data_agm005652176
_cell_length_a     7.22814
_cell_length_b     7.22814
_cell_length_c     8.78551
_cell_angle_alpha  65.70926
_cell_angle_beta   65.70924
_cell_angle_gamma  60.00000
_cell_volume       349.80458
_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
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.16643 0.16643 0.50072 1.00000
  Ho2 Ho 0.33357 0.33357 0.99928 1.00000
  Ho3 Ho 0.83357 0.83357 0.49928 1.00000
  Ho4 Ho 0.66643 0.66643 0.00072 1.00000
  Te1 Te 0.91782 0.58218 0.25000 1.00000
  Te2 Te 0.25000 0.91782 0.25000 1.00000
  Te3 Te 0.75000 0.08218 0.75000 1.00000
  Te4 Te 0.41782 0.75000 0.75000 1.00000
  Te5 Te 0.08218 0.41782 0.75000 1.00000
  Te6 Te 0.58218 0.25000 0.25000 1.00000
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