Navigation

HEAS Data Platform · Materials Science Database

Er4Tl3Pb

Alexandria ALEX

Alex-ID: agm005962817 · Space group: I4/mmm (#139)

Basic Information

Formula
Er4Tl3Pb
Alex-ID
agm005962817
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
215.72
ų
Cell a
4.9934
Å
Cell b
4.9935
Å
Cell c
9.3491
Å
α angle
105.60
°
β angle
105.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Tl3Pb
Pb
1.00 · 12.5%
Tl
3.00 · 37.5%
Er
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-0.3301
eV/atom
Corrected total energy
-31.6994
eV
Raw total energy
-31.6994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7866
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

ErTl2 ErTl Er5Pb3

Computed at

2023-09-24 08:31:23.222153

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: agm005962817).

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 agm005962817
data_agm005962817
_cell_length_a     4.99341
_cell_length_b     4.99348
_cell_length_c     9.34910
_cell_angle_alpha  105.60293
_cell_angle_beta   105.48900
_cell_angle_gamma  90.00000
_cell_volume       215.72157
_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
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.50000 0.00000 1.00000
  Tl2 Tl 0.75007 0.25033 0.50014 1.00000
  Tl3 Tl 0.24993 0.74967 0.49986 1.00000
  Er1 Er 0.37346 0.37381 0.74692 1.00000
  Er2 Er 0.62654 0.62619 0.25308 1.00000
  Er3 Er 0.12654 0.12604 0.25307 1.00000
  Er4 Er 0.87346 0.87396 0.74693 1.00000
Get direct link