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Ho5Sc5Tl2

Alexandria ALEX

Alex-ID: agm003374446 · Space group: R-3m (#166)

Basic Information

Formula
Ho5Sc5Tl2
Alex-ID
agm003374446
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
328.81
ų
Cell a
5.2146
Å
Cell b
5.2125
Å
Cell c
14.2916
Å
α angle
100.52
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5Sc5Tl2
Ho
5.00 · 41.7%
Sc
5.00 · 41.7%
Tl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1331
eV/atom
Formation energy
-0.0070
eV/atom
Corrected total energy
-59.3667
eV
Raw total energy
-59.3667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
22.2953
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_60_spg166

Decomposition

HoScTl Ho Sc

Computed at

2022-02-16 13:40:16.311503

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: agm003374446).

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 agm003374446
data_agm003374446
_cell_length_a     5.21459
_cell_length_b     5.21247
_cell_length_c     14.29161
_cell_angle_alpha  100.51873
_cell_angle_beta   90.00000
_cell_angle_gamma  120.01345
_cell_volume       328.80939
_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 0.50000 1.00000
  Ho2 Ho 0.68901 0.37802 0.06711 1.00000
  Ho3 Ho 0.77555 0.55109 0.32726 1.00000
  Ho4 Ho 0.22445 0.44891 0.67274 1.00000
  Ho5 Ho 0.31099 0.62198 0.93289 1.00000
  Sc1 Sc 0.14648 0.29296 0.44008 1.00000
  Sc2 Sc 0.60665 0.21330 0.81984 1.00000
  Sc3 Sc 0.39335 0.78670 0.18016 1.00000
  Sc4 Sc 0.85352 0.70704 0.55992 1.00000
  Sc5 Sc 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.92706 0.85411 0.78063 1.00000
  Tl2 Tl 0.07294 0.14589 0.21937 1.00000
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