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HEAS Data Platform · Materials Science Database

Er6Tl2Fe

Alexandria ALEX

Alex-ID: agm097514735 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Er6Tl2Fe
Alex-ID
agm097514735
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
246.06
ų
Cell a
5.0074
Å
Cell b
5.0074
Å
Cell c
9.8131
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Tl2Fe
Er
6.00 · 66.7%
Tl
2.00 · 22.2%
Fe
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1473
eV/atom
Formation energy
-0.0857
eV/atom
Corrected total energy
-41.3439
eV
Raw total energy
-41.3439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
9.4007
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

AB2C6_6230_spg6

Decomposition

Er6TlFe2 Er8Tl3Fe

Computed at

2025-04-06 20:56:38

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: agm097514735).

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 agm097514735
data_agm097514735
_cell_length_a     5.00741
_cell_length_b     5.00741
_cell_length_c     9.81311
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.05563
_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 0.00000 0.00000 0.74381 1.00000
  Er2 Er 0.00000 0.00000 0.25619 1.00000
  Er3 Er 0.50000 0.00000 0.00000 1.00000
  Er4 Er 0.50000 0.00000 0.50000 1.00000
  Er5 Er 0.00000 0.50000 0.00000 1.00000
  Er6 Er 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.50000 0.72954 1.00000
  Tl2 Tl 0.50000 0.50000 0.27046 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
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