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ErTl3Pb5

Alexandria ALEX

Alex-ID: agm072160334 · Space group: P1 (#1)

Basic Information

Formula
ErTl3Pb5
Alex-ID
agm072160334
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
272.93
ų
Cell a
5.9678
Å
Cell b
6.1626
Å
Cell c
7.8317
Å
α angle
74.10
°
β angle
80.95
°
γ angle
83.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTl3Pb5
Er
1.00 · 11.1%
Tl
3.00 · 33.3%
Pb
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0758
eV/atom
Formation energy
-0.0476
eV/atom
Corrected total energy
-30.6316
eV
Raw total energy
-30.6316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0981
eV
DOS at Fermi level
5.7602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1188_spg6

Decomposition

ErPb2 TlPb

Computed at

2024-09-24 08:22:12.275046

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: agm072160334).

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 agm072160334
data_agm072160334
_cell_length_a     5.96781
_cell_length_b     6.16259
_cell_length_c     7.83171
_cell_angle_alpha  74.09716
_cell_angle_beta   80.95350
_cell_angle_gamma  83.81684
_cell_volume       272.92501
_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 0.10957 0.00341 0.00080 1.00000
  Tl1 Tl 0.88321 0.89040 0.44377 1.00000
  Tl2 Tl 0.43026 0.66068 0.33631 1.00000
  Tl3 Tl 0.79067 0.33470 0.66155 1.00000
  Pb1 Pb 0.34271 0.10122 0.55749 1.00000
  Pb2 Pb 0.99017 0.44730 0.20833 1.00000
  Pb3 Pb 0.22933 0.55510 0.78977 1.00000
  Pb4 Pb 0.55849 0.21387 0.10318 1.00000
  Pb5 Pb 0.66187 0.79149 0.89636 1.00000
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