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H12Pt4Se

Alexandria ALEX

Alex-ID: agm099566321 · Space group: P1 (#1)

Basic Information

Formula
H12Pt4Se
Alex-ID
agm099566321
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
180.00
ų
Cell a
2.8414
Å
Cell b
7.6116
Å
Cell c
8.3787
Å
α angle
94.20
°
β angle
87.56
°
γ angle
85.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H12Pt4Se
H
12.00 · 70.6%
Pt
4.00 · 23.5%
Se
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1105
eV/atom
Formation energy
0.0074
eV/atom
Corrected total energy
-66.5945
eV
Raw total energy
-66.5945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0431
eV
DOS at Fermi level
1.7770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_755_spg1

Decomposition

H10Pt H2PtSe2 H3Pt

Computed at

2025-04-22 05:12:22

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: agm099566321).

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 agm099566321
data_agm099566321
_cell_length_a     2.84140
_cell_length_b     7.61162
_cell_length_c     8.37867
_cell_angle_alpha  94.20097
_cell_angle_beta   87.55808
_cell_angle_gamma  85.69604
_cell_volume       180.00348
_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 0.67975 0.11395 0.87974 1.00000
  H2 H 0.77611 0.00330 0.10729 1.00000
  H3 H 0.51705 0.36547 0.58930 1.00000
  H4 H 0.60416 0.53009 0.39953 1.00000
  H5 H 0.74497 0.69067 0.01813 1.00000
  H6 H 0.72812 0.84272 0.48379 1.00000
  H7 H 0.59975 0.44079 0.03205 1.00000
  H8 H 0.63734 0.10454 0.47807 1.00000
  H9 H 0.81107 0.58354 0.67234 1.00000
  H10 H 0.12224 0.75571 0.24608 1.00000
  H11 H 0.67038 0.22425 0.86358 1.00000
  H12 H 0.05928 0.26066 0.23855 1.00000
  Pt1 Pt 0.71550 0.21965 0.07615 1.00000
  Pt2 Pt 0.72911 0.93964 0.32316 1.00000
  Pt3 Pt 0.70704 0.59832 0.18203 1.00000
  Pt4 Pt 0.62775 0.31231 0.40413 1.00000
  Se1 Se 0.77038 0.76440 0.75609 1.00000
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