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Sc5HRuPt2

Alexandria ALEX

Alex-ID: agm007115646 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Sc5HRuPt2
Alex-ID
agm007115646
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
319.92
ų
Cell a
8.2412
Å
Cell b
8.2412
Å
Cell c
11.4645
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5HRuPt2
Sc
10.00 · 55.6%
H
2.00 · 11.1%
Ru
2.00 · 11.1%
Pt
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1134
eV/atom
Formation energy
-0.7871
eV/atom
Corrected total energy
-126.8658
eV
Raw total energy
-126.8658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0353
eV
DOS at Fermi level
14.5953
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_343_spg36

Decomposition

Sc2Pt ScH2 Sc3Ru2 Sc2RuPt

Computed at

2024-05-29 11:52:24.772168

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: agm007115646).

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 agm007115646
data_agm007115646
_cell_length_a     8.24122
_cell_length_b     8.24122
_cell_length_c     11.46449
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.74076
_cell_volume       319.91729
_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 0.23318 0.76682 0.92049 1.00000
  Sc2 Sc 0.85359 0.14641 0.09199 1.00000
  Sc3 Sc 0.97463 0.02537 0.43409 1.00000
  Sc4 Sc 0.18497 0.81503 0.22301 1.00000
  Sc5 Sc 0.48790 0.51210 0.68276 1.00000
  Sc6 Sc 0.76682 0.23318 0.42049 1.00000
  Sc7 Sc 0.14641 0.85359 0.59199 1.00000
  Sc8 Sc 0.02537 0.97463 0.93409 1.00000
  Sc9 Sc 0.81503 0.18497 0.72301 1.00000
  Sc10 Sc 0.51210 0.48790 0.18276 1.00000
  H1 H 0.98047 0.01953 0.10267 1.00000
  H2 H 0.01953 0.98047 0.60267 1.00000
  Ru1 Ru 0.60729 0.39271 0.38665 1.00000
  Ru2 Ru 0.39271 0.60729 0.88665 1.00000
  Pt1 Pt 0.65022 0.34978 0.04862 1.00000
  Pt2 Pt 0.35982 0.64018 0.28575 1.00000
  Pt3 Pt 0.34978 0.65022 0.54862 1.00000
  Pt4 Pt 0.64018 0.35982 0.78575 1.00000
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