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Ho3Sc3ReSb2

Alexandria ALEX

Alex-ID: agm034859967 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Ho3Sc3ReSb2
Alex-ID
agm034859967
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
223.50
ų
Cell a
7.8100
Å
Cell b
7.8100
Å
Cell c
4.2309
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Sc3ReSb2
Ho
3.00 · 33.3%
Sc
3.00 · 33.3%
Re
1.00 · 11.1%
Sb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6760
eV/atom
Corrected total energy
-59.5069
eV
Raw total energy
-59.5069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8268
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D3_61_spg1

Decomposition

Ho3Sc3ReSb2

Computed at

2025-01-29 07:48:03

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: agm034859967).

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 agm034859967
data_agm034859967
_cell_length_a     7.81003
_cell_length_b     7.81003
_cell_length_c     4.23092
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       223.49631
_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 0.60405 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.60405 0.50000 1.00000
  Ho3 Ho 0.39595 0.39595 0.50000 1.00000
  Sc1 Sc 0.77220 0.77220 0.00000 1.00000
  Sc2 Sc 0.00000 0.22780 0.00000 1.00000
  Sc3 Sc 0.22780 0.00000 0.00000 1.00000
  Re1 Re 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.66667 0.33333 0.00000 1.00000
  Sb2 Sb 0.33333 0.66667 0.00000 1.00000
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