Navigation

HEAS Data Platform · Materials Science Database

Sm12Ho7Sc

Alexandria ALEX

Alex-ID: agm003703151 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Sm12Ho7Sc
Alex-ID
agm003703151
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
651.71
ų
Cell a
9.3097
Å
Cell b
9.3097
Å
Cell c
9.3097
Å
α angle
108.05
°
β angle
108.05
°
γ angle
108.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm12Ho7Sc
Sm
12.00 · 60.0%
Ho
7.00 · 35.0%
Sc
1.00 · 5.0%

Energy & Stability

Energy above hull
0.1707
eV/atom
Formation energy
0.1687
eV/atom
Corrected total energy
-91.6894
eV
Raw total energy
-91.6894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
31.3821
Total magnetisation
-0.0026
μB

Additional Information

Prototype ID

AB7C12_21_spg148

Decomposition

Sm2Ho7 Sm Sc

Computed at

2022-04-13 22:41:29.946296

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: agm003703151).

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 agm003703151
data_agm003703151
_cell_length_a     9.30972
_cell_length_b     9.30972
_cell_length_c     9.30972
_cell_angle_alpha  108.05300
_cell_angle_beta   108.05300
_cell_angle_gamma  108.05300
_cell_volume       651.71390
_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 0.78044 0.30574 0.57142 1.00000
  Sm2 Sm 0.69426 0.42858 0.21956 1.00000
  Sm3 Sm 0.37304 0.05643 0.28765 1.00000
  Sm4 Sm 0.94357 0.71235 0.62696 1.00000
  Sm5 Sm 0.42858 0.21956 0.69426 1.00000
  Sm6 Sm 0.71235 0.62696 0.94357 1.00000
  Sm7 Sm 0.28765 0.37304 0.05643 1.00000
  Sm8 Sm 0.57142 0.78044 0.30574 1.00000
  Sm9 Sm 0.05643 0.28765 0.37304 1.00000
  Sm10 Sm 0.62696 0.94357 0.71235 1.00000
  Sm11 Sm 0.30574 0.57142 0.78044 1.00000
  Sm12 Sm 0.21956 0.69426 0.42858 1.00000
  Ho1 Ho 0.11754 0.67796 0.00181 1.00000
  Ho2 Ho 0.32204 0.99819 0.88246 1.00000
  Ho3 Ho 0.99819 0.88246 0.32204 1.00000
  Ho4 Ho 0.50000 0.50000 0.50000 1.00000
  Ho5 Ho 0.00181 0.11754 0.67796 1.00000
  Ho6 Ho 0.67796 0.00181 0.11754 1.00000
  Ho7 Ho 0.88246 0.32204 0.99819 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Get direct link