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ScIn(H3Pt)2

Alexandria ALEX

Alex-ID: agm007769445 · Space group: P-1 (#2)

Basic Information

Formula
ScIn(H3Pt)2
Alex-ID
agm007769445
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
235.08
ų
Cell a
5.7128
Å
Cell b
4.8832
Å
Cell c
8.9005
Å
α angle
77.51
°
β angle
75.89
°
γ angle
86.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScIn(H3Pt)2
Sc
2.00 · 10.0%
In
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0571
eV/atom
Formation energy
-0.3420
eV/atom
Corrected total energy
-88.2710
eV
Raw total energy
-88.2710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1258
eV
DOS at Fermi level
2.2121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1203_spg15

Decomposition

ScH3Pt H2 InPt

Computed at

2025-05-29 06:04:24

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: agm007769445).

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 agm007769445
data_agm007769445
_cell_length_a     5.71279
_cell_length_b     4.88316
_cell_length_c     8.90053
_cell_angle_alpha  77.50861
_cell_angle_beta   75.88814
_cell_angle_gamma  86.25133
_cell_volume       235.07916
_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 0.39979 0.64757 0.77456 1.00000
  Sc2 Sc 0.60021 0.35243 0.22544 1.00000
  In1 In 0.79773 0.16090 0.77843 1.00000
  In2 In 0.20227 0.83910 0.22157 1.00000
  H1 H 0.65650 0.92206 0.55296 1.00000
  H2 H 0.08124 0.71700 0.97951 1.00000
  H3 H 0.34350 0.07794 0.44704 1.00000
  H4 H 0.91876 0.28300 0.02049 1.00000
  H5 H 0.28396 0.08798 0.75818 1.00000
  H6 H 0.04584 0.63137 0.71716 1.00000
  H7 H 0.71604 0.91202 0.24182 1.00000
  H8 H 0.95416 0.36863 0.28284 1.00000
  H9 H 0.31082 0.55089 0.56112 1.00000
  H10 H 0.61066 0.69206 0.02353 1.00000
  H11 H 0.68918 0.44911 0.43888 1.00000
  H12 H 0.38934 0.30794 0.97647 1.00000
  Pt1 Pt 0.14764 0.37932 0.11052 1.00000
  Pt2 Pt 0.52163 0.77906 0.41065 1.00000
  Pt3 Pt 0.85236 0.62068 0.88948 1.00000
  Pt4 Pt 0.47837 0.22094 0.58935 1.00000
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