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HoSc2Bi

Alexandria ALEX

Alex-ID: agm003622909 · Space group: Cmcm (#63)

Basic Information

Formula
HoSc2Bi
Alex-ID
agm003622909
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
212.46
ų
Cell a
4.4339
Å
Cell b
4.4327
Å
Cell c
11.0347
Å
α angle
90.00
°
β angle
101.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoSc2Bi
Ho
2.00 · 25.0%
Sc
4.00 · 50.0%
Bi
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-0.4506
eV/atom
Corrected total energy
-45.8503
eV
Raw total energy
-45.8503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0311
eV
DOS at Fermi level
11.8785
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC2_8013_spg11

Decomposition

HoScBi Sc

Computed at

2022-04-15 00:30:31.217117

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: agm003622909).

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 agm003622909
data_agm003622909
_cell_length_a     4.43389
_cell_length_b     4.43271
_cell_length_c     11.03470
_cell_angle_alpha  90.00000
_cell_angle_beta   101.58420
_cell_angle_gamma  90.00000
_cell_volume       212.46013
_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 0.69109 0.75000 0.38239 1.00000
  Ho2 Ho 0.30891 0.25000 0.61761 1.00000
  Sc1 Sc 0.55446 0.25000 0.10897 1.00000
  Sc2 Sc 0.44554 0.75000 0.89103 1.00000
  Sc3 Sc 0.05653 0.75000 0.11309 1.00000
  Sc4 Sc 0.94347 0.25000 0.88691 1.00000
  Bi1 Bi 0.16106 0.25000 0.32227 1.00000
  Bi2 Bi 0.83894 0.75000 0.67773 1.00000
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