Navigation

HEAS Data Platform · Materials Science Database

Ho6Tl5Ga

Alexandria ALEX

Alex-ID: agm006100734 · Space group: Cmmm (#65)

Basic Information

Formula
Ho6Tl5Ga
Alex-ID
agm006100734
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
315.43
ų
Cell a
5.3309
Å
Cell b
7.4000
Å
Cell c
8.4286
Å
α angle
90.00
°
β angle
71.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Tl5Ga
Tl
5.00 · 41.7%
Ho
6.00 · 50.0%
Ga
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-0.3547
eV/atom
Corrected total energy
-46.5883
eV
Raw total energy
-46.5883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
7.9369
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

HoTl HoGa

Computed at

2023-08-26 23:57:19.404320

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: agm006100734).

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 agm006100734
data_agm006100734
_cell_length_a     5.33088
_cell_length_b     7.39995
_cell_length_c     8.42858
_cell_angle_alpha  90.00072
_cell_angle_beta   71.56441
_cell_angle_gamma  90.00227
_cell_volume       315.42894
_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
  Tl1 Tl 0.66849 0.50000 0.66303 1.00000
  Tl2 Tl 0.33032 1.00000 0.33935 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.66968 0.00000 0.66065 1.00000
  Tl5 Tl 0.33151 0.50000 0.33697 1.00000
  Ho1 Ho 0.83843 0.75399 0.32314 1.00000
  Ho2 Ho 0.83843 0.24601 0.32314 1.00000
  Ho3 Ho 0.50000 0.24078 1.00000 1.00000
  Ho4 Ho 0.50000 0.75922 0.00000 1.00000
  Ho5 Ho 0.16157 0.75399 0.67686 1.00000
  Ho6 Ho 0.16157 0.24601 0.67686 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
Get direct link