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Ho4TlFe

Alexandria ALEX

Alex-ID: agm014699359 · Space group: Immm (#71)

Basic Information

Formula
Ho4TlFe
Alex-ID
agm014699359
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
310.21
ų
Cell a
8.7884
Å
Cell b
8.7884
Å
Cell c
5.7581
Å
α angle
71.18
°
β angle
108.82
°
γ angle
131.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4TlFe
Ho
8.00 · 66.7%
Tl
2.00 · 16.7%
Fe
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-0.1717
eV/atom
Corrected total energy
-60.3461
eV
Raw total energy
-60.3461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0610
eV
DOS at Fermi level
8.8647
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

ABC4_167_spg15

Decomposition

Ho6TlFe2 Ho8Tl3Fe

Computed at

2025-03-11 04:17:51

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: agm014699359).

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 agm014699359
data_agm014699359
_cell_length_a     8.78836
_cell_length_b     8.78836
_cell_length_c     5.75805
_cell_angle_alpha  71.17829
_cell_angle_beta   108.82171
_cell_angle_gamma  131.78477
_cell_volume       310.20573
_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
  Ho1 Ho 0.32523 0.67477 0.82914 1.00000
  Ho2 Ho 0.37055 0.13650 0.61465 1.00000
  Ho3 Ho 0.21310 0.21310 0.00000 1.00000
  Ho4 Ho 0.13650 0.37055 0.38535 1.00000
  Ho5 Ho 0.67477 0.32523 0.17086 1.00000
  Ho6 Ho 0.62945 0.86350 0.38535 1.00000
  Ho7 Ho 0.78690 0.78690 0.00000 1.00000
  Ho8 Ho 0.86350 0.62945 0.61465 1.00000
  Tl1 Tl 0.19764 0.80236 0.19829 1.00000
  Tl2 Tl 0.80236 0.19764 0.80171 1.00000
  Fe1 Fe 0.50003 0.49997 0.72198 1.00000
  Fe2 Fe 0.49997 0.50003 0.27802 1.00000
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