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Ho4MgTlIn2

Alexandria ALEX

Alex-ID: agm047782825 · Space group: P4/mmm (#123)

Basic Information

Formula
Ho4MgTlIn2
Alex-ID
agm047782825
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
210.99
ų
Cell a
5.3331
Å
Cell b
5.3331
Å
Cell c
7.4181
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4MgTlIn2
Ho
4.00 · 50.0%
Mg
1.00 · 12.5%
Tl
1.00 · 12.5%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.3402
eV/atom
Corrected total energy
-30.5357
eV
Raw total energy
-30.5357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7937
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_54_spg6

Decomposition

Ho3Mg3TlIn2 Ho5In3 Ho5TlIn3 HoMgTl

Computed at

2025-07-01 05:23:27

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: agm047782825).

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 agm047782825
data_agm047782825
_cell_length_a     5.33311
_cell_length_b     5.33311
_cell_length_c     7.41815
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.98757
_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 0.50000 0.00000 0.74920 1.00000
  Ho2 Ho 0.50000 0.00000 0.25080 1.00000
  Ho3 Ho 0.00000 0.50000 0.25080 1.00000
  Ho4 Ho 0.00000 0.50000 0.74920 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
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