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Y3ScTl2

Alexandria ALEX

Alex-ID: agm005607308 · 空间群: Ibam (#72)

基础信息

化学式
Y3ScTl2
Alex-ID
agm005607308
元素数
3
位点数
12
空间群
Ibam (#72)
晶系
orthorhombic
体积
341.58
ų
晶胞参数 a
6.4401
Å
晶胞参数 b
6.4277
Å
晶胞参数 c
9.4228
Å
α 角
109.94
°
β 角
109.98
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y3ScTl2
Y
6.00 · 50.0%
Sc
2.00 · 16.7%
Tl
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0546
eV/atom
形成能
-0.2607
eV/atom
校正后总能量
-64.0348
eV
原始总能量
-64.0348
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
14.6737
总磁矩
2.4108
μB

其他信息

原型 ID

AB2C3_17_spg72

分解产物

YScTl Y5Tl3 Y

计算时间

2023-08-24 20:43:42.734955

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: agm005607308).

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 agm005607308
data_agm005607308
_cell_length_a     6.44007
_cell_length_b     6.42772
_cell_length_c     9.42278
_cell_angle_alpha  109.94237
_cell_angle_beta   109.98233
_cell_angle_gamma  89.99976
_cell_volume       341.58075
_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
  Y1 Y 0.42314 0.67632 0.35265 1.00000
  Y2 Y 0.57686 0.32368 0.64735 1.00000
  Y3 Y 0.07049 0.82368 0.64735 1.00000
  Y4 Y 0.92951 0.17632 0.35265 1.00000
  Y5 Y 0.50000 0.75000 0.00000 1.00000
  Y6 Y 0.50000 0.25000 0.00000 1.00000
  Sc1 Sc 0.00000 0.25000 0.00000 1.00000
  Sc2 Sc 0.00000 0.75000 0.00000 1.00000
  Tl1 Tl 0.37553 0.13362 0.26724 1.00000
  Tl2 Tl 0.62447 0.86638 0.73276 1.00000
  Tl3 Tl 0.10829 0.36638 0.73276 1.00000
  Tl4 Tl 0.89171 0.63362 0.26724 1.00000
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