Navigation

HEAS Data Platform · Materials Science Database

SmHo3Sb4

Alexandria ALEX

Alex-ID: agm033885247 · Space group: Cmmm (#65)

Basic Information

Formula
SmHo3Sb4
Alex-ID
agm033885247
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
240.12
ų
Cell a
7.6111
Å
Cell b
7.6111
Å
Cell c
4.3965
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHo3Sb4
Sm
1.00 · 12.5%
Ho
3.00 · 37.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-1.1261
eV/atom
Corrected total energy
-43.9571
eV
Raw total energy
-43.9571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
1.1006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

SmHo2Sb3 HoSb

Computed at

2024-12-20 09:05:05

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: agm033885247).

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 agm033885247
data_agm033885247
_cell_length_a     7.61110
_cell_length_b     7.61110
_cell_length_c     4.39646
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.46898
_cell_volume       240.11961
_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 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.50000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Ho3 Ho 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.74542 0.74542 0.00000 1.00000
  Sb2 Sb 0.25458 0.25458 0.00000 1.00000
  Sb3 Sb 0.74771 0.25229 0.50000 1.00000
  Sb4 Sb 0.25229 0.74771 0.50000 1.00000
Get direct link