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Dy2Ho3Tl4

Alexandria ALEX

Alex-ID: agm034135787 · 空间群: P2_1/c (#14)

基础信息

化学式
Dy2Ho3Tl4
Alex-ID
agm034135787
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
516.44
ų
晶胞参数 a
7.5516
Å
晶胞参数 b
8.5701
Å
晶胞参数 c
8.3217
Å
α 角
90.00
°
β 角
106.48
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Dy2Ho3Tl4
Dy
4.00 · 22.2%
Ho
6.00 · 33.3%
Tl
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0056
eV/atom
形成能
-0.3289
eV/atom
校正后总能量
-70.7367
eV
原始总能量
-70.7367
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
12.0755
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_99_spg14

分解产物

Dy5Tl4 Ho5Tl4

计算时间

2025-03-18 11:31:29

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: agm034135787).

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 agm034135787
data_agm034135787
_cell_length_a     7.55161
_cell_length_b     8.57014
_cell_length_c     8.32173
_cell_angle_alpha  90.00000
_cell_angle_beta   106.48073
_cell_angle_gamma  90.00000
_cell_volume       516.44140
_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 0.44215 0.69737 0.82629 1.00000
  Dy2 Dy 0.05785 0.19737 0.17371 1.00000
  Dy3 Dy 0.55785 0.30263 0.17371 1.00000
  Dy4 Dy 0.94215 0.80263 0.82629 1.00000
  Ho1 Ho 0.00000 0.50000 0.50000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Ho3 Ho 0.24182 0.16087 0.75956 1.00000
  Ho4 Ho 0.25818 0.66087 0.24044 1.00000
  Ho5 Ho 0.75818 0.83913 0.24044 1.00000
  Ho6 Ho 0.74182 0.33913 0.75956 1.00000
  Tl1 Tl 0.15996 0.46440 0.91244 1.00000
  Tl2 Tl 0.34004 0.96440 0.08756 1.00000
  Tl3 Tl 0.84004 0.53560 0.08756 1.00000
  Tl4 Tl 0.65996 0.03560 0.91244 1.00000
  Tl5 Tl 0.13066 0.85564 0.52383 1.00000
  Tl6 Tl 0.36934 0.35564 0.47617 1.00000
  Tl7 Tl 0.86934 0.14436 0.47617 1.00000
  Tl8 Tl 0.63066 0.64436 0.52383 1.00000
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