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Ho5Sc2Tl5

Alexandria ALEX

Alex-ID: agm003374445 · Space group: C2/m (#12)

Basic Information

Formula
Ho5Sc2Tl5
Alex-ID
agm003374445
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.36
ų
Cell a
4.8479
Å
Cell b
6.3046
Å
Cell c
13.2774
Å
α angle
113.98
°
β angle
90.00
°
γ angle
112.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5Sc2Tl5
Ho
5.00 · 41.7%
Sc
2.00 · 16.7%
Tl
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1413
eV/atom
Formation energy
-0.1805
eV/atom
Corrected total energy
-49.5531
eV
Raw total energy
-49.5531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
9.6544
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A2B5C5_48_spg12

Decomposition

Ho3Sc2Tl3 Ho2Sc3Tl4 Ho5Tl4

Computed at

2022-02-08 21:32:29.986865

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: agm003374445).

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 agm003374445
data_agm003374445
_cell_length_a     4.84793
_cell_length_b     6.30456
_cell_length_c     13.27744
_cell_angle_alpha  113.97848
_cell_angle_beta   90.00000
_cell_angle_gamma  112.61131
_cell_volume       336.36464
_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 0.66010 0.32020 0.01741 1.00000
  Ho3 Ho 0.69939 0.39878 0.29886 1.00000
  Ho4 Ho 0.30061 0.60122 0.70114 1.00000
  Ho5 Ho 0.33990 0.67980 0.98259 1.00000
  Sc1 Sc 0.04001 0.08002 0.79339 1.00000
  Sc2 Sc 0.95999 0.91998 0.20661 1.00000
  Tl1 Tl 0.14905 0.29810 0.44199 1.00000
  Tl2 Tl 0.68396 0.36792 0.78367 1.00000
  Tl3 Tl 0.31604 0.63208 0.21633 1.00000
  Tl4 Tl 0.85095 0.70190 0.55801 1.00000
  Tl5 Tl 0.00000 0.00000 0.00000 1.00000
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