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SbHPt2

Alexandria ALEX

Alex-ID: agm007379219 · Space group: P4_2mc (#105)

Basic Information

Formula
SbHPt2
Alex-ID
agm007379219
Elements
3
Sites
8
Space group
P4_2mc (#105)
Crystal system
tetragonal
Volume
125.86
ų
Cell a
3.9413
Å
Cell b
3.9413
Å
Cell c
8.1026
Å
α angle
89.94
°
β angle
89.94
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbHPt2
Sb
2.00 · 25.0%
H
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0594
eV/atom
Formation energy
-0.1857
eV/atom
Corrected total energy
-40.5619
eV
Raw total energy
-40.5619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0705
eV
DOS at Fermi level
0.9182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7688_spg12

Decomposition

Sb2Pt3 H3Pt Pt

Computed at

2024-03-16 23:37:00.286647

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: agm007379219).

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 agm007379219
data_agm007379219
_cell_length_a     3.94126
_cell_length_b     3.94126
_cell_length_c     8.10255
_cell_angle_alpha  89.93568
_cell_angle_beta   89.93568
_cell_angle_gamma  90.01435
_cell_volume       125.86129
_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
  Sb1 Sb 0.12528 0.12460 0.87709 1.00000
  Sb2 Sb 0.12460 0.12528 0.37709 1.00000
  H1 H 0.62519 0.62536 0.11250 1.00000
  H2 H 0.62536 0.62519 0.61250 1.00000
  Pt1 Pt 0.62560 0.62366 0.88020 1.00000
  Pt2 Pt 0.12467 0.62563 0.13020 1.00000
  Pt3 Pt 0.62563 0.12467 0.63020 1.00000
  Pt4 Pt 0.62366 0.62560 0.38020 1.00000
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