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ScTi(H4Pt)2

Alexandria ALEX

Alex-ID: agm007186473 · Space group: P-1 (#2)

Basic Information

Formula
ScTi(H4Pt)2
Alex-ID
agm007186473
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
96.21
ų
Cell a
5.3730
Å
Cell b
4.2094
Å
Cell c
5.3668
Å
α angle
70.92
°
β angle
61.95
°
γ angle
65.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTi(H4Pt)2
Sc
1.00 · 8.3%
Ti
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1860
eV/atom
Formation energy
-0.2616
eV/atom
Corrected total energy
-55.4602
eV
Raw total energy
-55.4602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4767
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_236_spg2

Decomposition

ScH3 ScTiPt6 TiH2 H2

Computed at

2025-04-29 18:34:39

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: agm007186473).

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 agm007186473
data_agm007186473
_cell_length_a     5.37299
_cell_length_b     4.20945
_cell_length_c     5.36676
_cell_angle_alpha  70.92396
_cell_angle_beta   61.94979
_cell_angle_gamma  65.59065
_cell_volume       96.21386
_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 0.50000 0.50000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  H1 H 0.75355 0.91248 0.45983 1.00000
  H2 H 0.35195 0.13648 0.85074 1.00000
  H3 H 0.24645 0.08752 0.54017 1.00000
  H4 H 0.02679 0.76782 0.72925 1.00000
  H5 H 0.97321 0.23218 0.27075 1.00000
  H6 H 0.85090 0.34643 0.70193 1.00000
  H7 H 0.14910 0.65357 0.29807 1.00000
  H8 H 0.64805 0.86352 0.14926 1.00000
  Pt1 Pt 0.67926 0.71260 0.83932 1.00000
  Pt2 Pt 0.32074 0.28740 0.16068 1.00000
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