Navigation

HEAS Data Platform · Materials Science Database

Sm5(Ho2Sc)2

Alexandria ALEX

Alex-ID: agm005643285 · Space group: P2/m (#10)

Basic Information

Formula
Sm5(Ho2Sc)2
Alex-ID
agm005643285
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
345.28
ų
Cell a
3.4910
Å
Cell b
8.7410
Å
Cell c
11.3410
Å
α angle
86.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5(Ho2Sc)2
Sm
5.00 · 45.5%
Ho
4.00 · 36.4%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0905
eV/atom
Formation energy
0.0884
eV/atom
Corrected total energy
-53.6221
eV
Raw total energy
-53.6221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.2294
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B4C5_662_spg10

Decomposition

Sm2Ho7 Sm Sc

Computed at

2023-06-22 12:32:27.895245

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: agm005643285).

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 agm005643285
data_agm005643285
_cell_length_a     3.49095
_cell_length_b     8.74098
_cell_length_c     11.34097
_cell_angle_alpha  86.15566
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       345.28365
_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 0.00000 0.42930 0.30327 1.00000
  Sm2 Sm 0.00000 0.81147 0.16331 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Sm4 Sm 0.00000 0.18853 0.83669 1.00000
  Sm5 Sm 0.00000 0.57070 0.69673 1.00000
  Ho1 Ho 0.50000 0.26638 0.55515 1.00000
  Ho2 Ho 0.50000 0.83771 0.88022 1.00000
  Ho3 Ho 0.50000 0.73362 0.44485 1.00000
  Ho4 Ho 0.50000 0.16229 0.11978 1.00000
  Sc1 Sc 0.00000 0.94154 0.63188 1.00000
  Sc2 Sc 0.00000 0.05846 0.36812 1.00000
Get direct link