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Ho4Sc5Tl2

Alexandria ALEX

Alex-ID: agm005683355 · Space group: R-3m (#166)

Basic Information

Formula
Ho4Sc5Tl2
Alex-ID
agm005683355
Elements
3
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
328.37
ų
Cell a
4.9748
Å
Cell b
4.9748
Å
Cell c
15.5881
Å
α angle
80.82
°
β angle
80.82
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4Sc5Tl2
Ho
4.00 · 36.4%
Sc
5.00 · 45.5%
Tl
2.00 · 18.2%

Energy & Stability

Energy above hull
0.4029
eV/atom
Formation energy
0.2501
eV/atom
Corrected total energy
-51.9535
eV
Raw total energy
-51.9535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
17.2927
Total magnetisation
3.4010
μB

Additional Information

Prototype ID

A2B4C5_294_spg166

Decomposition

HoScTl Ho Sc

Computed at

2023-06-22 13:36:54.251537

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: agm005683355).

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 agm005683355
data_agm005683355
_cell_length_a     4.97477
_cell_length_b     4.97477
_cell_length_c     15.58806
_cell_angle_alpha  80.81838
_cell_angle_beta   80.81841
_cell_angle_gamma  59.99944
_cell_volume       328.37273
_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 0.72227 0.72227 0.83319 1.00000
  Ho2 Ho 0.57192 0.57192 0.28424 1.00000
  Ho3 Ho 0.42808 0.42808 0.71576 1.00000
  Ho4 Ho 0.27773 0.27773 0.16681 1.00000
  Sc1 Sc 0.80203 0.80203 0.59389 1.00000
  Sc2 Sc 0.64906 0.64906 0.05281 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
  Sc4 Sc 0.35094 0.35094 0.94719 1.00000
  Sc5 Sc 0.19797 0.19797 0.40611 1.00000
  Tl1 Tl 0.12795 0.12795 0.61615 1.00000
  Tl2 Tl 0.87205 0.87205 0.38385 1.00000
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