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Ho3ScTl3

Alexandria ALEX

Alex-ID: agm003545479 · Space group: P6_3/m (#176)

Basic Information

Formula
Ho3ScTl3
Alex-ID
agm003545479
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
390.49
ų
Cell a
5.5717
Å
Cell b
8.9959
Å
Cell c
8.9959
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3ScTl3
Ho
6.00 · 42.9%
Sc
2.00 · 14.3%
Tl
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2218
eV/atom
Formation energy
-0.1027
eV/atom
Corrected total energy
-55.7695
eV
Raw total energy
-55.7695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
15.8429
Total magnetisation
-0.0015
μB

Additional Information

Prototype ID

AB3C3_333_spg194

Decomposition

Ho3Sc2Tl3 Ho2Sc3Tl4 Ho5Tl4

Computed at

2022-04-04 07:23:11.349334

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: agm003545479).

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 agm003545479
data_agm003545479
_cell_length_a     5.57174
_cell_length_b     8.99586
_cell_length_c     8.99586
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       390.48673
_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 0.75000 0.63902 0.54087 1.00000
  Ho2 Ho 0.75000 0.45913 0.09815 1.00000
  Ho3 Ho 0.75000 0.90185 0.36098 1.00000
  Ho4 Ho 0.25000 0.36098 0.45913 1.00000
  Ho5 Ho 0.25000 0.54087 0.90185 1.00000
  Ho6 Ho 0.25000 0.09815 0.63902 1.00000
  Sc1 Sc 0.25000 0.66667 0.33333 1.00000
  Sc2 Sc 0.75000 0.33333 0.66667 1.00000
  Tl1 Tl 0.25000 0.80312 0.74879 1.00000
  Tl2 Tl 0.25000 0.25121 0.05432 1.00000
  Tl3 Tl 0.25000 0.94568 0.19688 1.00000
  Tl4 Tl 0.75000 0.19688 0.25121 1.00000
  Tl5 Tl 0.75000 0.74879 0.94568 1.00000
  Tl6 Tl 0.75000 0.05432 0.80312 1.00000
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