Navigation

HEAS Data Platform · Materials Science Database

Sm3HoSi4

Alexandria ALEX

Alex-ID: agm003550158 · Space group: Immm (#71)

Basic Information

Formula
Sm3HoSi4
Alex-ID
agm003550158
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
203.90
ų
Cell a
4.1076
Å
Cell b
6.2734
Å
Cell c
8.7558
Å
α angle
110.99
°
β angle
103.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3HoSi4
Sm
3.00 · 37.5%
Ho
1.00 · 12.5%
Si
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2385
eV/atom
Formation energy
-0.5622
eV/atom
Corrected total energy
-44.9384
eV
Raw total energy
-44.9384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
7.0831
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_206_spg44

Decomposition

HoSi SmSi

Computed at

2022-03-23 02:37:59.563423

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: agm003550158).

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 agm003550158
data_agm003550158
_cell_length_a     4.10764
_cell_length_b     6.27340
_cell_length_c     8.75578
_cell_angle_alpha  110.99110
_cell_angle_beta   103.56611
_cell_angle_gamma  90.00000
_cell_volume       203.89636
_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 0.50000 0.00000 1.00000
  Sm2 Sm 0.19383 0.19365 0.38765 1.00000
  Sm3 Sm 0.80617 0.80635 0.61235 1.00000
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Si1 Si 0.36971 0.55533 0.73942 1.00000
  Si2 Si 0.63029 0.44467 0.26058 1.00000
  Si3 Si 0.63021 0.81560 0.26041 1.00000
  Si4 Si 0.36979 0.18440 0.73959 1.00000
Get direct link