Navigation

HEAS Data Platform · Materials Science Database

SmHf4Ru5

Alexandria ALEX

Alex-ID: agm006113320 · Space group: P4/mmm (#123)

Basic Information

Formula
SmHf4Ru5
Alex-ID
agm006113320
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
177.97
ų
Cell a
3.2697
Å
Cell b
3.2697
Å
Cell c
16.6468
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHf4Ru5
Sm
1.00 · 10.0%
Hf
4.00 · 40.0%
Ru
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.6914
eV/atom
Corrected total energy
-97.8305
eV
Raw total energy
-97.8305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1088
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

Sm7Ru3 HfRu SmRu2

Computed at

2023-10-17 23:15:09

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: agm006113320).

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 agm006113320
data_agm006113320
_cell_length_a     3.26966
_cell_length_b     3.26966
_cell_length_c     16.64676
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.96507
_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 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.20630 1.00000
  Hf2 Hf 0.00000 0.00000 0.40221 1.00000
  Hf3 Hf 0.00000 0.00000 0.59779 1.00000
  Hf4 Hf 0.00000 0.00000 0.79370 1.00000
  Ru1 Ru 0.50000 0.50000 0.11763 1.00000
  Ru2 Ru 0.50000 0.50000 0.30783 1.00000
  Ru3 Ru 0.50000 0.50000 0.50000 1.00000
  Ru4 Ru 0.50000 0.50000 0.69217 1.00000
  Ru5 Ru 0.50000 0.50000 0.88237 1.00000
Get direct link