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ErTl5Bi3

Alexandria ALEX

Alex-ID: agm072398379 · Space group: P1 (#1)

Basic Information

Formula
ErTl5Bi3
Alex-ID
agm072398379
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
303.63
ų
Cell a
6.0615
Å
Cell b
6.1689
Å
Cell c
9.1119
Å
α angle
79.89
°
β angle
72.18
°
γ angle
69.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTl5Bi3
Er
1.00 · 11.1%
Tl
5.00 · 55.6%
Bi
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0963
eV/atom
Formation energy
-0.1157
eV/atom
Corrected total energy
-29.0786
eV
Raw total energy
-29.0786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7076
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_342_spg1

Decomposition

Tl5Bi Tl2Bi ErBi

Computed at

2024-09-24 07:29:02.313676

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: agm072398379).

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 agm072398379
data_agm072398379
_cell_length_a     6.06155
_cell_length_b     6.16890
_cell_length_c     9.11186
_cell_angle_alpha  79.89120
_cell_angle_beta   72.18118
_cell_angle_gamma  69.87397
_cell_volume       303.62718
_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
  Er1 Er 0.01606 0.12661 0.94220 1.00000
  Tl1 Tl 0.62272 0.84162 0.38290 1.00000
  Tl2 Tl 0.88999 0.83485 0.67551 1.00000
  Tl3 Tl 0.93055 0.21666 0.34078 1.00000
  Tl4 Tl 0.36188 0.57266 0.23149 1.00000
  Tl5 Tl 0.51598 0.49545 0.72700 1.00000
  Bi1 Bi 0.97843 0.61810 0.02046 1.00000
  Bi2 Bi 0.48062 0.10645 0.03363 1.00000
  Bi3 Bi 0.19367 0.25701 0.58959 1.00000
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