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Ho(Sc4In)2

Alexandria ALEX

Alex-ID: agm003536044 · Space group: C2/m (#12)

Basic Information

Formula
Ho(Sc4In)2
Alex-ID
agm003536044
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.21
ų
Cell a
5.3195
Å
Cell b
8.3487
Å
Cell c
8.3487
Å
α angle
120.60
°
β angle
104.83
°
γ angle
104.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(Sc4In)2
Ho
1.00 · 9.1%
Sc
8.00 · 72.7%
In
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1954
eV/atom
Formation energy
-0.0166
eV/atom
Corrected total energy
-60.9531
eV
Raw total energy
-60.9531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5575
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C8_279_spg12

Decomposition

Sc3In Ho Sc

Computed at

2022-03-17 14:29:19.587801

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: agm003536044).

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 agm003536044
data_agm003536044
_cell_length_a     5.31952
_cell_length_b     8.34865
_cell_length_c     8.34865
_cell_angle_alpha  120.60225
_cell_angle_beta   104.83477
_cell_angle_gamma  104.83477
_cell_volume       273.21408
_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 0.50000 0.00000 0.00000 1.00000
  Sc1 Sc 0.84751 0.90234 0.66815 1.00000
  Sc2 Sc 0.84751 0.66815 0.90234 1.00000
  Sc3 Sc 0.29116 0.57480 0.57480 1.00000
  Sc4 Sc 0.50000 0.78889 0.21111 1.00000
  Sc5 Sc 0.50000 0.21111 0.78889 1.00000
  Sc6 Sc 0.70884 0.42520 0.42520 1.00000
  Sc7 Sc 0.15249 0.33185 0.09766 1.00000
  Sc8 Sc 0.15249 0.09766 0.33185 1.00000
  In1 In 0.00000 0.30857 0.69143 1.00000
  In2 In 0.00000 0.69143 0.30857 1.00000
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