Navigation

HEAS Data Platform · Materials Science Database

Sb3H2Pt7

Alexandria ALEX

Alex-ID: agm006712907 · Space group: C2/m (#12)

Basic Information

Formula
Sb3H2Pt7
Alex-ID
agm006712907
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.55
ų
Cell a
4.4087
Å
Cell b
4.4177
Å
Cell c
10.9366
Å
α angle
103.20
°
β angle
94.66
°
γ angle
103.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb3H2Pt7
Sb
3.00 · 25.0%
H
2.00 · 16.7%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0917
eV/atom
Formation energy
-0.1452
eV/atom
Corrected total energy
-63.2052
eV
Raw total energy
-63.2052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_232_spg2

Decomposition

Sb2Pt3 H3Pt Pt

Computed at

2024-02-24 04:14:55

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: agm006712907).

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 agm006712907
data_agm006712907
_cell_length_a     4.40865
_cell_length_b     4.41772
_cell_length_c     10.93662
_cell_angle_alpha  103.19513
_cell_angle_beta   94.65906
_cell_angle_gamma  103.55198
_cell_volume       199.55353
_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 0.24865 0.15411 0.40370 1.00000
  Sb2 Sb 0.75135 0.84589 0.59630 1.00000
  Sb3 Sb 0.00000 0.00000 0.00000 1.00000
  H1 H 0.16346 0.56428 0.72292 1.00000
  H2 H 0.83654 0.43572 0.27708 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.60473 0.74046 0.34218 1.00000
  Pt3 Pt 0.39527 0.25954 0.65782 1.00000
  Pt4 Pt 0.55168 0.10304 0.16830 1.00000
  Pt5 Pt 0.06312 0.60609 0.16818 1.00000
  Pt6 Pt 0.93688 0.39391 0.83182 1.00000
  Pt7 Pt 0.44832 0.89696 0.83170 1.00000
Get direct link