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Dy(ScTl)2

Alexandria ALEX

Alex-ID: agm005874792 · 空间群: Cmmm (#65)

基础信息

化学式
Dy(ScTl)2
Alex-ID
agm005874792
元素数
3
位点数
5
空间群
Cmmm (#65)
晶系
orthorhombic
体积
136.83
ų
晶胞参数 a
4.7459
Å
晶胞参数 b
4.7459
Å
晶胞参数 c
6.5567
Å
α 角
90.00
°
β 角
90.00
°
γ 角
112.11
°

组成

元素组成(原子分数)
组成信息
化学式
Dy(ScTl)2
Dy
1.00 · 20.0%
Sc
2.00 · 40.0%
Tl
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.3896
eV/atom
形成能
0.0786
eV/atom
校正后总能量
-21.6064
eV
原始总能量
-21.6064
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0025
eV
费米能级态密度
4.9859
总磁矩
1.3581
μB

其他信息

原型 ID

AB2C2_476_spg65

分解产物

Sc2Tl Dy3Sc2Tl3 Dy2Sc3Tl4

计算时间

2023-08-04 07:50:26.462896

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: agm005874792).

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 agm005874792
data_agm005874792
_cell_length_a     4.74593
_cell_length_b     4.74592
_cell_length_c     6.55674
_cell_angle_alpha  90.00035
_cell_angle_beta   90.00114
_cell_angle_gamma  112.10748
_cell_volume       136.82527
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.17824 0.82176 0.50000 1.00000
  Sc2 Sc 0.82176 0.17824 0.50000 1.00000
  Tl1 Tl 0.49999 0.49999 0.74685 1.00000
  Tl2 Tl 0.50001 0.50001 0.25315 1.00000
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