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Ho2Sc2Tl

Alexandria ALEX

Alex-ID: agm003401427 · Space group: C2/m (#12)

Basic Information

Formula
Ho2Sc2Tl
Alex-ID
agm003401427
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.96
ų
Cell a
7.7640
Å
Cell b
6.2399
Å
Cell c
8.1982
Å
α angle
73.57
°
β angle
62.96
°
γ angle
51.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Sc2Tl
Ho
4.00 · 40.0%
Sc
4.00 · 40.0%
Tl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1632
eV/atom
Formation energy
-0.0048
eV/atom
Corrected total energy
-48.4211
eV
Raw total energy
-48.4211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
12.5824
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C2_2013_spg69

Decomposition

HoScTl Ho Sc

Computed at

2022-02-11 21:09:10.879168

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: agm003401427).

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 agm003401427
data_agm003401427
_cell_length_a     7.76401
_cell_length_b     6.23992
_cell_length_c     8.19825
_cell_angle_alpha  73.57014
_cell_angle_beta   62.95832
_cell_angle_gamma  51.52861
_cell_volume       276.96354
_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 0.63719 0.36707 0.71075 1.00000
  Ho2 Ho 0.36281 0.63293 0.28925 1.00000
  Ho3 Ho 0.00426 0.63293 0.71075 1.00000
  Ho4 Ho 0.99574 0.36707 0.28925 1.00000
  Sc1 Sc 0.74310 1.00000 0.40870 1.00000
  Sc2 Sc 0.60106 1.00000 0.12128 1.00000
  Sc3 Sc 0.39894 0.00000 0.87872 1.00000
  Sc4 Sc 0.25690 0.00000 0.59130 1.00000
  Tl1 Tl 0.15703 0.68594 0.00000 1.00000
  Tl2 Tl 0.84297 0.31406 1.00000 1.00000
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