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SbHPt

Alexandria ALEX

Alex-ID: agm007361870 · Space group: P-1 (#2)

Basic Information

Formula
SbHPt
Alex-ID
agm007361870
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
104.98
ų
Cell a
3.1255
Å
Cell b
4.8925
Å
Cell c
7.5768
Å
α angle
98.29
°
β angle
113.50
°
γ angle
89.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbHPt
Sb
2.00 · 33.3%
H
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2333
eV/atom
Formation energy
-0.0488
eV/atom
Corrected total energy
-27.1931
eV
Raw total energy
-27.1931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1808
eV
DOS at Fermi level
1.8935
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1740_spg12

Decomposition

Sb2Pt H3Pt SbPt

Computed at

2024-03-17 00:40:11.417354

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: agm007361870).

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 agm007361870
data_agm007361870
_cell_length_a     3.12548
_cell_length_b     4.89254
_cell_length_c     7.57680
_cell_angle_alpha  98.29235
_cell_angle_beta   113.50238
_cell_angle_gamma  89.53535
_cell_volume       104.98273
_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 0.49551 0.19031 0.23714 1.00000
  Sb2 Sb 0.50449 0.80969 0.76286 1.00000
  H1 H 0.44090 0.67916 0.18938 1.00000
  H2 H 0.55910 0.32084 0.81062 1.00000
  Pt1 Pt 0.31694 0.26621 0.57166 1.00000
  Pt2 Pt 0.68306 0.73379 0.42834 1.00000
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