Navigation

HEAS Data Platform · Materials Science Database

SbHPt2Se

Alexandria ALEX

Alex-ID: agm007234598 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
SbHPt2Se
Alex-ID
agm007234598
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
169.01
ų
Cell a
7.3477
Å
Cell b
7.3477
Å
Cell c
5.6587
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbHPt2Se
Sb
2.00 · 20.0%
H
2.00 · 20.0%
Pt
4.00 · 40.0%
Se
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2207
eV/atom
Formation energy
-0.0973
eV/atom
Corrected total energy
-47.0308
eV
Raw total energy
-47.0308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1058
eV
DOS at Fermi level
4.2059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_5_spg11

Decomposition

H2PtSe2 Sb2Pt3

Computed at

2024-03-06 04:22:36.315229

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: agm007234598).

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 agm007234598
data_agm007234598
_cell_length_a     7.34768
_cell_length_b     7.34768
_cell_length_c     5.65873
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.41248
_cell_volume       169.00912
_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 0.30253 0.69747 0.25000 1.00000
  Sb2 Sb 0.69747 0.30253 0.75000 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  H2 H 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.87330 0.12670 0.50285 1.00000
  Pt2 Pt 0.12670 0.87330 0.49715 1.00000
  Pt3 Pt 0.87330 0.12670 0.99715 1.00000
  Pt4 Pt 0.12670 0.87330 0.00285 1.00000
  Se1 Se 0.56479 0.43521 0.25000 1.00000
  Se2 Se 0.43521 0.56479 0.75000 1.00000
Get direct link