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LaHo3Tl4

Alexandria ALEX

Alex-ID: agm045992323 · Space group: P4/mmm (#123)

Basic Information

Formula
LaHo3Tl4
Alex-ID
agm045992323
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
224.41
ų
Cell a
3.7542
Å
Cell b
3.7542
Å
Cell c
15.9224
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaHo3Tl4
La
1.00 · 12.5%
Ho
3.00 · 37.5%
Tl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.3560
eV/atom
Corrected total energy
-30.9759
eV
Raw total energy
-30.9759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.7552
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

La3Tl5 La2Ho3Tl4 Ho5Tl4

Computed at

2025-02-27 10:45:27

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: agm045992323).

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 agm045992323
data_agm045992323
_cell_length_a     3.75418
_cell_length_b     3.75418
_cell_length_c     15.92242
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.40825
_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
  La1 La 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.25863 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.74137 1.00000
  Tl1 Tl 0.00000 0.00000 0.86107 1.00000
  Tl2 Tl 0.00000 0.00000 0.13893 1.00000
  Tl3 Tl 0.00000 0.00000 0.38019 1.00000
  Tl4 Tl 0.00000 0.00000 0.61981 1.00000
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