Navigation

HEAS Data Platform · Materials Science Database

Sm4Ho5Sc2

Alexandria ALEX

Alex-ID: agm005643278 · Space group: C2/m (#12)

Basic Information

Formula
Sm4Ho5Sc2
Alex-ID
agm005643278
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.62
ų
Cell a
4.9677
Å
Cell b
7.8572
Å
Cell c
9.3066
Å
α angle
75.24
°
β angle
105.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Ho5Sc2
Sm
4.00 · 36.4%
Ho
5.00 · 45.5%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0431
eV/atom
Formation energy
0.0406
eV/atom
Corrected total energy
-54.0034
eV
Raw total energy
-54.0034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_527_spg12

Decomposition

Sm2Ho7 Sm Sc

Computed at

2023-06-22 13:54:06.194335

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: agm005643278).

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 agm005643278
data_agm005643278
_cell_length_a     4.96768
_cell_length_b     7.85724
_cell_length_c     9.30663
_cell_angle_alpha  75.23723
_cell_angle_beta   105.47899
_cell_angle_gamma  90.00010
_cell_volume       337.62409
_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 0.31766 0.90558 0.63532 1.00000
  Sm2 Sm 0.95582 0.72254 0.91163 1.00000
  Sm3 Sm 0.68234 0.09442 0.36468 1.00000
  Sm4 Sm 0.04418 0.27746 0.08837 1.00000
  Ho1 Ho 0.77334 0.63081 0.54669 1.00000
  Ho2 Ho 0.22666 0.36919 0.45331 1.00000
  Ho3 Ho 0.86482 0.18550 0.72965 1.00000
  Ho4 Ho 0.50000 0.00000 0.00000 1.00000
  Ho5 Ho 0.13518 0.81450 0.27035 1.00000
  Sc1 Sc 0.40996 0.45360 0.81993 1.00000
  Sc2 Sc 0.59004 0.54640 0.18007 1.00000
Get direct link