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HPtSe2

Alexandria ALEX

Alex-ID: agm005773779 · Space group: C2/m (#12)

Basic Information

Formula
HPtSe2
Alex-ID
agm005773779
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.09
ų
Cell a
4.0226
Å
Cell b
6.6353
Å
Cell c
6.6460
Å
α angle
121.24
°
β angle
109.51
°
γ angle
85.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HPtSe2
H
2.00 · 25.0%
Pt
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1714
eV/atom
Formation energy
-0.1485
eV/atom
Corrected total energy
-33.8056
eV
Raw total energy
-33.8056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
2.6581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1694_spg8

Decomposition

H2PtSe2 PtSe2

Computed at

2023-07-10 04:42:10.717210

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: agm005773779).

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 agm005773779
data_agm005773779
_cell_length_a     4.02265
_cell_length_b     6.63525
_cell_length_c     6.64604
_cell_angle_alpha  121.24454
_cell_angle_beta   109.51172
_cell_angle_gamma  85.14083
_cell_volume       142.08782
_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
  H1 H 0.77749 0.84283 0.05156 1.00000
  H2 H 0.27788 0.34319 0.05176 1.00000
  Pt1 Pt 0.27779 0.84308 0.55174 1.00000
  Pt2 Pt 0.77756 0.34294 0.55162 1.00000
  Se1 Se 0.63553 0.54800 0.30978 1.00000
  Se2 Se 0.13547 0.04798 0.30975 1.00000
  Se3 Se 0.41985 0.63802 0.79358 1.00000
  Se4 Se 0.91991 0.13806 0.79362 1.00000
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