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Ho3Sc9(FeBi2)2

Alexandria ALEX

Alex-ID: agm016563830 · Space group: Pm (#6)

Basic Information

Formula
Ho3Sc9(FeBi2)2
Alex-ID
agm016563830
Elements
4
Sites
18
Space group
Pm (#6)
Crystal system
monoclinic
Volume
434.37
ų
Cell a
7.8376
Å
Cell b
4.0488
Å
Cell c
13.6887
Å
α angle
90.00
°
β angle
90.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Sc9(FeBi2)2
Ho
3.00 · 16.7%
Sc
9.00 · 50.0%
Fe
2.00 · 11.1%
Bi
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.4518
eV/atom
Corrected total energy
-111.3007
eV
Raw total energy
-111.3007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
13.9299
Total magnetisation
1.2027
μB

Additional Information

Prototype ID

A2B3C4D9_2_spg6

Decomposition

Sc6FeBi2 Ho3Sc3FeBi2

Computed at

2025-01-29 08:32:06

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: agm016563830).

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 agm016563830
data_agm016563830
_cell_length_a     7.83756
_cell_length_b     4.04881
_cell_length_c     13.68867
_cell_angle_alpha  90.00000
_cell_angle_beta   90.27061
_cell_angle_gamma  90.00000
_cell_volume       434.37469
_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 0.89036 0.00000 0.49867 1.00000
  Ho2 Ho 0.38691 0.00000 0.00109 1.00000
  Ho3 Ho 0.80543 0.00000 0.80599 1.00000
  Sc1 Sc 0.31275 0.00000 0.31050 1.00000
  Sc2 Sc 0.31105 0.00000 0.68773 1.00000
  Sc3 Sc 0.81143 0.00000 0.19086 1.00000
  Sc4 Sc 0.77020 0.50000 0.00262 1.00000
  Sc5 Sc 0.27408 0.50000 0.49838 1.00000
  Sc6 Sc 0.61075 0.50000 0.61104 1.00000
  Sc7 Sc 0.11129 0.50000 0.11438 1.00000
  Sc8 Sc 0.10854 0.50000 0.89044 1.00000
  Sc9 Sc 0.61223 0.50000 0.38738 1.00000
  Fe1 Fe 0.99259 0.00000 0.00458 1.00000
  Fe2 Fe 0.49493 0.00000 0.49911 1.00000
  Bi1 Bi 0.01020 0.50000 0.66788 1.00000
  Bi2 Bi 0.50263 0.50000 0.17251 1.00000
  Bi3 Bi 0.49072 0.50000 0.82845 1.00000
  Bi4 Bi 0.00409 0.50000 0.32841 1.00000
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