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TlBi6Ir

Alexandria ALEX

Alex-ID: agm005803157 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
TlBi6Ir
Alex-ID
agm005803157
元素数
3
位点数
16
空间群
C2/m (#12)
晶系
monoclinic
体积
551.67
ų
晶胞参数 a
8.8419
Å
晶胞参数 b
8.8419
Å
晶胞参数 c
9.0740
Å
α 角
107.38
°
β 角
108.30
°
γ 角
111.79
°

组成

元素组成（原子分数）
组成信息
化学式
TlBi6Ir
Tl
2.00 · 12.5%
Bi
12.00 · 75.0%
Ir
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.1316
eV/atom
形成能
0.1038
eV/atom
校正后总能量
-67.3651
eV
原始总能量
-67.3651
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0110
eV
费米能级态密度
8.2467
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_89_spg12

分解产物

Tl(Bi3Ir)4 Tl2Bi Bi

计算时间

2023-07-24 22:15:30.622252

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: agm005803157).

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 agm005803157
data_agm005803157
_cell_length_a     8.84195
_cell_length_b     8.84195
_cell_length_c     9.07403
_cell_angle_alpha  107.38115
_cell_angle_beta   108.29919
_cell_angle_gamma  111.79038
_cell_volume       551.67419
_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 0.00000 0.50000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.13642 0.61216 0.74858 1.00000
  Bi2 Bi 0.86358 0.38784 0.25142 1.00000
  Bi3 Bi 0.84198 0.68808 0.53006 1.00000
  Bi4 Bi 0.15802 0.31192 0.46994 1.00000
  Bi5 Bi 0.81143 0.14009 0.63061 1.00000
  Bi6 Bi 0.18857 0.85991 0.36939 1.00000
  Bi7 Bi 0.49052 0.81919 0.63061 1.00000
  Bi8 Bi 0.50948 0.18081 0.36939 1.00000
  Bi9 Bi 0.68335 0.80790 0.17613 1.00000
  Bi10 Bi 0.31665 0.19210 0.82387 1.00000
  Bi11 Bi 0.63177 0.50722 0.82387 1.00000
  Bi12 Bi 0.36823 0.49278 0.17613 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
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