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Dy4GaTe4

Alexandria ALEX

Alex-ID: agm003597403 · 空间群: I-42m (#121)

基础信息

化学式
Dy4GaTe4
Alex-ID
agm003597403
元素数
3
位点数
9
空间群
I-42m (#121)
晶系
tetragonal
体积
338.64
ų
晶胞参数 a
6.8209
Å
晶胞参数 b
6.8209
Å
晶胞参数 c
8.7316
Å
α 角
112.99
°
β 角
112.99
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Dy4GaTe4
Dy
4.00 · 44.4%
Ga
1.00 · 11.1%
Te
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.4646
eV/atom
形成能
-0.8055
eV/atom
校正后总能量
-41.2601
eV
原始总能量
-41.2601
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
3.8165
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C4_0_spg121

分解产物

Dy2Ga2Te Dy6GaTe5 Dy5Te6

计算时间

2022-04-04 19:31:44.201140

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: agm003597403).

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 agm003597403
data_agm003597403
_cell_length_a     6.82091
_cell_length_b     6.82091
_cell_length_c     8.73163
_cell_angle_alpha  112.99097
_cell_angle_beta   112.99097
_cell_angle_gamma  90.00000
_cell_volume       338.63837
_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 0.65949 0.65949 0.74223 1.00000
  Dy2 Dy 0.34051 0.91725 0.25777 1.00000
  Dy3 Dy 0.08275 0.08275 0.74223 1.00000
  Dy4 Dy 0.91725 0.34051 0.25777 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Te2 Te 0.00000 0.50000 0.00000 1.00000
  Te3 Te 0.28366 0.28366 0.56733 1.00000
  Te4 Te 0.71634 0.71634 0.43267 1.00000
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