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Sm(Ho3Sc2)2

Alexandria ALEX

Alex-ID: agm003663375 · Space group: I-42m (#121)

Basic Information

Formula
Sm(Ho3Sc2)2
Alex-ID
agm003663375
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
333.31
ų
Cell a
6.3500
Å
Cell b
6.3500
Å
Cell c
9.4070
Å
α angle
109.73
°
β angle
109.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(Ho3Sc2)2
Sm
1.00 · 9.1%
Ho
6.00 · 54.5%
Sc
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3350
eV/atom
Formation energy
0.3326
eV/atom
Corrected total energy
-53.8627
eV
Raw total energy
-53.8627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9567
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_73_spg8

Decomposition

SmHo8 SmHo5 Sc

Computed at

2022-04-08 13:49:13.459353

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: agm003663375).

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 agm003663375
data_agm003663375
_cell_length_a     6.34997
_cell_length_b     6.34997
_cell_length_c     9.40704
_cell_angle_alpha  109.72533
_cell_angle_beta   109.72533
_cell_angle_gamma  90.00000
_cell_volume       333.31376
_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
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.86703 0.48919 0.35622 1.00000
  Ho2 Ho 0.48919 0.86703 0.35622 1.00000
  Ho3 Ho 0.51081 0.51081 0.64378 1.00000
  Ho4 Ho 0.00000 0.50000 0.00000 1.00000
  Ho5 Ho 0.13297 0.13297 0.64378 1.00000
  Ho6 Ho 0.50000 0.00000 0.00000 1.00000
  Sc1 Sc 0.04832 0.69793 0.74626 1.00000
  Sc2 Sc 0.95168 0.95168 0.25374 1.00000
  Sc3 Sc 0.69793 0.04832 0.74626 1.00000
  Sc4 Sc 0.30207 0.30207 0.25374 1.00000
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