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Tl8AgBi4

Alexandria ALEX

Alex-ID: agm097618935 · Space group: P1 (#1)

Basic Information

Formula
Tl8AgBi4
Alex-ID
agm097618935
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
404.55
ų
Cell a
3.5582
Å
Cell b
10.4634
Å
Cell c
12.1965
Å
α angle
117.01
°
β angle
89.98
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl8AgBi4
Tl
8.00 · 61.5%
Ag
1.00 · 7.7%
Bi
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0631
eV/atom
Formation energy
0.0207
eV/atom
Corrected total energy
-37.0356
eV
Raw total energy
-37.0356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1396_spg1

Decomposition

Ag Tl2Bi

Computed at

2025-06-02 04:39:32

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097618935).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm097618935
data_agm097618935
_cell_length_a     3.55815
_cell_length_b     10.46338
_cell_length_c     12.19649
_cell_angle_alpha  117.01062
_cell_angle_beta   89.97873
_cell_angle_gamma  89.90764
_cell_volume       404.54821
_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 0.39780 0.17378 0.37989 1.00000
  Tl2 Tl 0.42929 0.19718 0.79946 1.00000
  Tl3 Tl 0.36050 0.66574 0.31593 1.00000
  Tl4 Tl 0.43895 0.67651 0.87990 1.00000
  Tl5 Tl 0.56935 0.30564 0.14644 1.00000
  Tl6 Tl 0.94362 0.38115 0.66752 1.00000
  Tl7 Tl 0.87787 0.84931 0.19603 1.00000
  Tl8 Tl 0.40451 0.78369 0.63358 1.00000
  Ag1 Ag 0.38540 0.00690 0.10372 1.00000
  Bi1 Bi 0.90585 0.98309 0.89985 1.00000
  Bi2 Bi 0.91848 0.00093 0.51766 1.00000
  Bi3 Bi 0.96218 0.49732 0.02075 1.00000
  Bi4 Bi 0.90619 0.47875 0.43927 1.00000
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