Navigation

HEAS Data Platform · Materials Science Database

Sm7HoSc4

Alexandria ALEX

Alex-ID: agm003668020 · Space group: C2/m (#12)

Basic Information

Formula
Sm7HoSc4
Alex-ID
agm003668020
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
371.04
ų
Cell a
5.8291
Å
Cell b
9.2002
Å
Cell c
8.3128
Å
α angle
65.07
°
β angle
69.48
°
γ angle
71.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm7HoSc4
Sm
7.00 · 58.3%
Ho
1.00 · 8.3%
Sc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2395
eV/atom
Formation energy
0.2390
eV/atom
Corrected total energy
-60.1008
eV
Raw total energy
-60.1008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
20.4497
Total magnetisation
0.2526
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

Sm2Ho7 Sm Sc

Computed at

2022-04-20 14:21:12.311488

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: agm003668020).

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 agm003668020
data_agm003668020
_cell_length_a     5.82905
_cell_length_b     9.20022
_cell_length_c     8.31275
_cell_angle_alpha  65.07283
_cell_angle_beta   69.47543
_cell_angle_gamma  71.53117
_cell_volume       371.03621
_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 0.79100 0.88465 0.53335 1.00000
  Sm2 Sm 0.20900 0.11535 0.46665 1.00000
  Sm3 Sm 0.08926 0.55091 0.27057 1.00000
  Sm4 Sm 0.91074 0.44909 0.72943 1.00000
  Sm5 Sm 0.23781 0.72635 0.79802 1.00000
  Sm6 Sm 0.50000 0.00000 0.00000 1.00000
  Sm7 Sm 0.76219 0.27365 0.20198 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.55606 0.30066 0.58721 1.00000
  Sc2 Sc 0.44394 0.69934 0.41279 1.00000
  Sc3 Sc 0.66462 0.65068 0.02009 1.00000
  Sc4 Sc 0.33538 0.34932 0.97991 1.00000
Get direct link