Navigation

HEAS Data Platform · Materials Science Database

As3HPt6

Alexandria ALEX

Alex-ID: agm007659260 · Space group: P1 (#1)

Basic Information

Formula
As3HPt6
Alex-ID
agm007659260
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
161.71
ų
Cell a
5.5724
Å
Cell b
5.9259
Å
Cell c
5.6101
Å
α angle
110.48
°
β angle
92.98
°
γ angle
108.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As3HPt6
As
3.00 · 30.0%
H
1.00 · 10.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1333
eV/atom
Formation energy
-0.1087
eV/atom
Corrected total energy
-54.8038
eV
Raw total energy
-54.8038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0661
eV
DOS at Fermi level
4.8696
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_287_spg12

Decomposition

H3Pt Pt As2Pt

Computed at

2024-03-06 01:10:58.648849

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: agm007659260).

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 agm007659260
data_agm007659260
_cell_length_a     5.57241
_cell_length_b     5.92594
_cell_length_c     5.61006
_cell_angle_alpha  110.47721
_cell_angle_beta   92.97944
_cell_angle_gamma  108.56507
_cell_volume       161.71017
_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
  As1 As 0.72047 0.44374 0.38184 1.00000
  As2 As 0.30006 0.55176 0.63369 1.00000
  As3 As 0.01484 0.00134 0.00117 1.00000
  H1 H 0.39291 0.00965 0.44769 1.00000
  Pt1 Pt 0.94642 0.20580 0.69878 1.00000
  Pt2 Pt 0.62460 0.97456 0.21797 1.00000
  Pt3 Pt 0.69596 0.54470 0.85213 1.00000
  Pt4 Pt 0.32664 0.45361 0.16471 1.00000
  Pt5 Pt 0.41424 0.02334 0.78881 1.00000
  Pt6 Pt 0.06386 0.79150 0.31321 1.00000
Get direct link