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TlInBi

Alexandria ALEX

Alex-ID: agm003608977 · 空间群: P2_1/m (#11)

基础信息

化学式
TlInBi
Alex-ID
agm003608977
元素数
3
位点数
6
空间群
P2_1/m (#11)
晶系
monoclinic
体积
202.35
ų
晶胞参数 a
5.0750
Å
晶胞参数 b
5.0812
Å
晶胞参数 c
7.8475
Å
α 角
90.01
°
β 角
90.58
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TlInBi
Tl
2.00 · 33.3%
In
2.00 · 33.3%
Bi
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0404
eV/atom
形成能
0.0174
eV/atom
校正后总能量
-17.9292
eV
原始总能量
-17.9292
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
3.2102
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_9432_spg129

分解产物

Bi In Tl2Bi

计算时间

2023-03-26 01:03:02.937509

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: agm003608977).

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 agm003608977
data_agm003608977
_cell_length_a     5.07503
_cell_length_b     5.08117
_cell_length_c     7.84748
_cell_angle_alpha  90.01013
_cell_angle_beta   90.58169
_cell_angle_gamma  89.99899
_cell_volume       202.35364
_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
  Tl1 Tl 0.80821 0.86610 0.58508 1.00000
  Tl2 Tl 0.31920 0.36627 0.25395 1.00000
  In1 In 0.81320 0.36674 0.91984 1.00000
  In2 In 0.31374 0.86673 0.91953 1.00000
  Bi1 Bi 0.81767 0.86657 0.16287 1.00000
  Bi2 Bi 0.30949 0.36641 0.67635 1.00000
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