Navigation

HEAS Data Platform · Materials Science Database

ScH4Ru2Pt

Alexandria ALEX

Alex-ID: agm007484237 · Space group: C2 (#5)

Basic Information

Formula
ScH4Ru2Pt
Alex-ID
agm007484237
Elements
4
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
71.24
ų
Cell a
4.0667
Å
Cell b
5.1767
Å
Cell c
5.1724
Å
α angle
46.31
°
β angle
66.91
°
γ angle
66.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScH4Ru2Pt
Sc
1.00 · 12.5%
H
4.00 · 50.0%
Ru
2.00 · 25.0%
Pt
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1388
eV/atom
Formation energy
-0.2920
eV/atom
Corrected total energy
-46.2664
eV
Raw total energy
-46.2664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0373
eV
DOS at Fermi level
4.3105
Total magnetisation
0.7890
μB

Additional Information

Prototype ID

ABC2D4_707_spg71

Decomposition

ScH5Ru H8Ru3 ScPt3 Ru

Computed at

2024-03-05 11:57:12.290635

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: agm007484237).

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 agm007484237
data_agm007484237
_cell_length_a     4.06674
_cell_length_b     5.17668
_cell_length_c     5.17244
_cell_angle_alpha  46.31434
_cell_angle_beta   66.91460
_cell_angle_gamma  66.95151
_cell_volume       71.23597
_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
  Sc1 Sc 0.58825 0.93538 0.56455 1.00000
  H1 H 0.27884 0.19491 0.85459 1.00000
  H2 H 0.59142 0.39010 0.01710 1.00000
  H3 H 0.04269 0.93704 0.65594 1.00000
  H4 H 0.84826 0.62472 0.32582 1.00000
  Ru1 Ru 0.08867 0.43575 0.06416 1.00000
  Ru2 Ru 0.83625 0.18341 0.81657 1.00000
  Pt1 Pt 0.33856 0.68574 0.31422 1.00000
Get direct link