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Ho4MgTl3

Alexandria ALEX

Alex-ID: agm005962010 · Space group: I4/mmm (#139)

Basic Information

Formula
Ho4MgTl3
Alex-ID
agm005962010
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
214.27
ų
Cell a
5.3442
Å
Cell b
5.3446
Å
Cell c
8.4028
Å
α angle
108.61
°
β angle
108.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4MgTl3
Mg
1.00 · 12.5%
Ho
4.00 · 50.0%
Tl
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-0.2736
eV/atom
Corrected total energy
-29.1964
eV
Raw total energy
-29.1964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Ho5Tl4 Ho5Tl3 HoMgTl

Computed at

2023-09-29 22:55:46.800639

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: agm005962010).

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 agm005962010
data_agm005962010
_cell_length_a     5.34424
_cell_length_b     5.34457
_cell_length_c     8.40282
_cell_angle_alpha  108.60971
_cell_angle_beta   108.54219
_cell_angle_gamma  90.00000
_cell_volume       214.27067
_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
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Ho1 Ho 0.37509 0.37504 0.75018 1.00000
  Ho2 Ho 0.62491 0.62496 0.24982 1.00000
  Ho3 Ho 0.12491 0.12510 0.24982 1.00000
  Ho4 Ho 0.87509 0.87490 0.75018 1.00000
  Tl1 Tl 0.00000 0.50000 0.00000 1.00000
  Tl2 Tl 0.74502 0.24492 0.49004 1.00000
  Tl3 Tl 0.25498 0.75508 0.50996 1.00000
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