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Ho3Sc2Tl3

Alexandria ALEX

Alex-ID: agm010089673 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ho3Sc2Tl3
Alex-ID
agm010089673
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
426.35
ų
Cell a
8.8773
Å
Cell b
8.8773
Å
Cell c
6.2471
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Sc2Tl3
Ho
6.00 · 37.5%
Sc
4.00 · 25.0%
Tl
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3126
eV/atom
Corrected total energy
-71.9963
eV
Raw total energy
-71.9963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.9823
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C3_157_spg193

Decomposition

Ho3Sc2Tl3

Computed at

2024-05-15 13:10:40.636944

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: agm010089673).

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 agm010089673
data_agm010089673
_cell_length_a     8.87727
_cell_length_b     8.87727
_cell_length_c     6.24707
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       426.34970
_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 0.00000 0.23510 0.75000 1.00000
  Ho2 Ho 0.23510 0.00000 0.75000 1.00000
  Ho3 Ho 0.76490 0.76490 0.75000 1.00000
  Ho4 Ho 0.00000 0.76490 0.25000 1.00000
  Ho5 Ho 0.76490 0.00000 0.25000 1.00000
  Ho6 Ho 0.23510 0.23510 0.25000 1.00000
  Sc1 Sc 0.33333 0.66667 0.00000 1.00000
  Sc2 Sc 0.66667 0.33333 0.50000 1.00000
  Sc3 Sc 0.66667 0.33333 0.00000 1.00000
  Sc4 Sc 0.33333 0.66667 0.50000 1.00000
  Tl1 Tl 0.00000 0.59204 0.75000 1.00000
  Tl2 Tl 0.59204 0.00000 0.75000 1.00000
  Tl3 Tl 0.40796 0.40796 0.75000 1.00000
  Tl4 Tl 0.00000 0.40796 0.25000 1.00000
  Tl5 Tl 0.40796 0.00000 0.25000 1.00000
  Tl6 Tl 0.59204 0.59204 0.25000 1.00000
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