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HoSc2Tl3

Alexandria ALEX

Alex-ID: agm020098486 · Space group: Cmmm (#65)

Basic Information

Formula
HoSc2Tl3
Alex-ID
agm020098486
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
295.87
ų
Cell a
7.7700
Å
Cell b
7.7700
Å
Cell c
8.1435
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoSc2Tl3
Ho
2.00 · 16.7%
Sc
4.00 · 33.3%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-0.2726
eV/atom
Corrected total energy
-51.9518
eV
Raw total energy
-51.9518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
8.7719
Total magnetisation
0.1815
μB

Additional Information

Prototype ID

AB2C3_197_spg2

Decomposition

Ho2Sc3Tl4 HoTl3 Sc5Tl4

Computed at

2025-04-01 18:58:48

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: agm020098486).

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 agm020098486
data_agm020098486
_cell_length_a     7.77002
_cell_length_b     7.77002
_cell_length_c     8.14348
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.00213
_cell_volume       295.86646
_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 0.83654 0.16346 0.50000 1.00000
  Ho2 Ho 0.16346 0.83654 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Sc3 Sc 0.83176 0.16824 0.00000 1.00000
  Sc4 Sc 0.16824 0.83176 0.00000 1.00000
  Tl1 Tl 0.33512 0.66488 0.24171 1.00000
  Tl2 Tl 0.00000 0.00000 0.75893 1.00000
  Tl3 Tl 0.66488 0.33512 0.75829 1.00000
  Tl4 Tl 0.33512 0.66488 0.75829 1.00000
  Tl5 Tl 0.66488 0.33512 0.24171 1.00000
  Tl6 Tl 0.00000 0.00000 0.24107 1.00000
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