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Er5AlTl4

Alexandria ALEX

Alex-ID: agm003648293 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Er5AlTl4
Alex-ID
agm003648293
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
259.93
ų
Cell a
3.6504
Å
Cell b
3.6504
Å
Cell c
19.5057
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5AlTl4
Er
5.00 · 50.0%
Al
1.00 · 10.0%
Tl
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-0.3260
eV/atom
Corrected total energy
-39.2851
eV
Raw total energy
-39.2851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.3280
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

Er5Tl4 ErAl2 ErTl

Computed at

2022-04-06 03:59:56.592974

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: agm003648293).

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 agm003648293
data_agm003648293
_cell_length_a     3.65043
_cell_length_b     3.65043
_cell_length_c     19.50575
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       259.92678
_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 0.50000 0.50000 0.08967 1.00000
  Er2 Er 0.50000 0.50000 0.29377 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Er4 Er 0.50000 0.50000 0.70623 1.00000
  Er5 Er 0.50000 0.50000 0.91033 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.19253 1.00000
  Tl2 Tl 0.00000 0.00000 0.39669 1.00000
  Tl3 Tl 0.00000 0.00000 0.60331 1.00000
  Tl4 Tl 0.00000 0.00000 0.80747 1.00000
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