Navigation

HEAS Data Platform · Materials Science Database

ScH4Os2Pt

Alexandria ALEX

Alex-ID: agm007484242 · Space group: P1 (#1)

Basic Information

Formula
ScH4Os2Pt
Alex-ID
agm007484242
Elements
4
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
86.39
ų
Cell a
4.5068
Å
Cell b
4.3194
Å
Cell c
5.4541
Å
α angle
113.54
°
β angle
101.12
°
γ angle
107.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScH4Os2Pt
Sc
1.00 · 12.5%
H
4.00 · 50.0%
Os
2.00 · 25.0%
Pt
1.00 · 12.5%

Energy & Stability

Energy above hull
0.3681
eV/atom
Formation energy
-0.0388
eV/atom
Corrected total energy
-48.1486
eV
Raw total energy
-48.1486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_616_spg119

Decomposition

H10Pt ScH5Os ScPt3 Os

Computed at

2024-03-05 11:56:03.959059

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: agm007484242).

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 agm007484242
data_agm007484242
_cell_length_a     4.50680
_cell_length_b     4.31942
_cell_length_c     5.45410
_cell_angle_alpha  113.54257
_cell_angle_beta   101.11725
_cell_angle_gamma  107.85910
_cell_volume       86.38566
_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 0.04641 0.40927 0.81120 1.00000
  H1 H 0.72170 0.54523 0.08596 1.00000
  H2 H 0.37051 0.70584 0.27023 1.00000
  H3 H 0.94249 0.03639 0.13644 1.00000
  H4 H 0.72977 0.57407 0.54482 1.00000
  Os1 Os 0.35679 0.14591 0.35095 1.00000
  Os2 Os 0.00110 0.50829 0.34545 1.00000
  Pt1 Pt 0.44419 0.07500 0.84200 1.00000
Get direct link