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Ho3Sc2Bi3

Alexandria ALEX

Alex-ID: agm005577065 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ho3Sc2Bi3
Alex-ID
agm005577065
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
430.75
ų
Cell a
6.1968
Å
Cell b
8.9591
Å
Cell c
8.9591
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Sc2Bi3
Ho
6.00 · 37.5%
Sc
4.00 · 25.0%
Bi
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-0.6596
eV/atom
Corrected total energy
-86.6371
eV
Raw total energy
-86.6371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.9297
Total magnetisation
1.7029
μB

Additional Information

Prototype ID

A2B3C3_5_spg193

Decomposition

HoScBi HoBi

Computed at

2023-06-06 05:07:04.468260

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: agm005577065).

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 agm005577065
data_agm005577065
_cell_length_a     6.19682
_cell_length_b     8.95910
_cell_length_c     8.95910
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       430.75267
_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 0.24265 1.00000 1.00000
  Ho2 Ho 0.75000 0.75735 0.75735 1.00000
  Ho3 Ho 0.75000 0.00000 0.24265 1.00000
  Ho4 Ho 0.25000 0.75735 0.00000 1.00000
  Ho5 Ho 0.25000 0.24265 0.24265 1.00000
  Ho6 Ho 0.25000 0.00000 0.75735 1.00000
  Sc1 Sc 0.00000 0.33333 0.66667 1.00000
  Sc2 Sc 0.50000 0.66667 0.33333 1.00000
  Sc3 Sc 0.00000 0.66667 0.33333 1.00000
  Sc4 Sc 0.50000 0.33333 0.66667 1.00000
  Bi1 Bi 0.75000 0.60477 0.00000 1.00000
  Bi2 Bi 0.75000 0.39523 0.39523 1.00000
  Bi3 Bi 0.75000 0.00000 0.60477 1.00000
  Bi4 Bi 0.25000 0.39523 1.00000 1.00000
  Bi5 Bi 0.25000 0.60477 0.60477 1.00000
  Bi6 Bi 0.25000 0.00000 0.39523 1.00000
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