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Sc2Tl2Bi2H

Alexandria ALEX

Alex-ID: agm006513620 · 空间群: I4/mmm (#139)

基础信息

化学式
Sc2Tl2Bi2H
Alex-ID
agm006513620
元素数
4
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
190.69
ų
晶胞参数 a
9.9210
Å
晶胞参数 b
9.9213
Å
晶胞参数 c
4.5050
Å
α 角
76.87
°
β 角
76.88
°
γ 角
26.25
°

组成

元素组成(原子分数)
组成信息
化学式
Sc2Tl2Bi2H
Sc
2.00 · 28.6%
Tl
2.00 · 28.6%
Bi
2.00 · 28.6%
H
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.1439
eV/atom
形成能
-0.3214
eV/atom
校正后总能量
-30.6474
eV
原始总能量
-30.6474
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0273
eV
费米能级态密度
2.1302
总磁矩
0.6300
μB

其他信息

原型 ID

AB2C2D2_204_spg139

分解产物

Tl5Bi Tl2Bi ScBi ScH2

计算时间

2024-03-02 09:17:49.003643

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: agm006513620).

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 agm006513620
data_agm006513620
_cell_length_a     9.92098
_cell_length_b     9.92125
_cell_length_c     4.50498
_cell_angle_alpha  76.87380
_cell_angle_beta   76.88045
_cell_angle_gamma  26.24575
_cell_volume       190.68679
_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
  Sc1 Sc 0.00043 0.99957 0.50043 1.00000
  Sc2 Sc 0.50043 0.49957 0.00043 1.00000
  Tl1 Tl 0.18169 0.18136 0.81864 1.00000
  Tl2 Tl 0.81864 0.81831 0.18169 1.00000
  Bi1 Bi 0.38840 0.38762 0.61238 1.00000
  Bi2 Bi 0.61238 0.61160 0.38840 1.00000
  H1 H 0.00050 0.99950 0.00050 1.00000
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