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H8OsPt2Se

Alexandria ALEX

Alex-ID: agm007208174 · Space group: C2/m (#12)

Basic Information

Formula
H8OsPt2Se
Alex-ID
agm007208174
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
103.84
ų
Cell a
4.6290
Å
Cell b
3.0193
Å
Cell c
8.0526
Å
α angle
100.66
°
β angle
100.00
°
γ angle
71.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H8OsPt2Se
H
8.00 · 66.7%
Os
1.00 · 8.3%
Pt
2.00 · 16.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2206
eV/atom
Formation energy
0.1201
eV/atom
Corrected total energy
-51.3728
eV
Raw total energy
-51.3728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1175
eV
DOS at Fermi level
1.6571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1270_spg12

Decomposition

H10Pt H2PtSe2 H3Pt Os

Computed at

2024-01-28 17:57:25.644992

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: agm007208174).

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 agm007208174
data_agm007208174
_cell_length_a     4.62902
_cell_length_b     3.01933
_cell_length_c     8.05264
_cell_angle_alpha  100.65817
_cell_angle_beta   99.99811
_cell_angle_gamma  71.06357
_cell_volume       103.83638
_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 0.06123 0.65755 0.37271 1.00000
  H2 H 0.30630 0.92786 0.16154 1.00000
  H3 H 0.93877 0.34245 0.62729 1.00000
  H4 H 0.81608 0.54888 0.91354 1.00000
  H5 H 0.18392 0.45112 0.08646 1.00000
  H6 H 0.69221 0.22004 0.12848 1.00000
  H7 H 0.30779 0.77996 0.87152 1.00000
  H8 H 0.69370 0.07214 0.83846 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.71623 0.77455 0.26264 1.00000
  Pt2 Pt 0.28377 0.22545 0.73736 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
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