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ScH8Ru2Pt3

Alexandria ALEX

Alex-ID: agm006629862 · Space group: P1 (#1)

Basic Information

Formula
ScH8Ru2Pt3
Alex-ID
agm006629862
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
125.71
ų
Cell a
5.9729
Å
Cell b
5.3985
Å
Cell c
5.3249
Å
α angle
113.16
°
β angle
90.83
°
γ angle
123.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScH8Ru2Pt3
Sc
1.00 · 7.1%
H
8.00 · 57.1%
Ru
2.00 · 14.3%
Pt
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1737
eV/atom
Formation energy
-0.1271
eV/atom
Corrected total energy
-70.8442
eV
Raw total energy
-70.8442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1480
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_372_spg1

Decomposition

ScH5Ru H8Ru3 H10Pt ScPt3

Computed at

2024-02-29 23:14:57.641889

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: agm006629862).

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 agm006629862
data_agm006629862
_cell_length_a     5.97292
_cell_length_b     5.39846
_cell_length_c     5.32487
_cell_angle_alpha  113.15861
_cell_angle_beta   90.83023
_cell_angle_gamma  123.38647
_cell_volume       125.70814
_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 0.12054 0.28095 0.93123 1.00000
  H1 H 0.69151 0.22435 0.17958 1.00000
  H2 H 0.39199 0.70150 0.86588 1.00000
  H3 H 0.35539 0.04679 0.79622 1.00000
  H4 H 0.25234 0.76277 0.32537 1.00000
  H5 H 0.30335 0.26821 0.41529 1.00000
  H6 H 0.70593 0.69624 0.70488 1.00000
  H7 H 0.74306 0.13611 0.60998 1.00000
  H8 H 0.56620 0.66017 0.23112 1.00000
  Ru1 Ru 0.30846 0.95751 0.08542 1.00000
  Ru2 Ru 0.45047 0.70923 0.52981 1.00000
  Pt1 Pt 0.91545 0.59980 0.53575 1.00000
  Pt2 Pt 0.93054 0.03734 0.34056 1.00000
  Pt3 Pt 0.74283 0.41176 0.94157 1.00000
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