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AcH6Pt2S

Alexandria ALEX

Alex-ID: agm007691337 · Space group: P1 (#1)

Basic Information

Formula
AcH6Pt2S
Alex-ID
agm007691337
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
130.30
ų
Cell a
5.3107
Å
Cell b
5.1747
Å
Cell c
5.9889
Å
α angle
71.50
°
β angle
105.13
°
γ angle
122.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcH6Pt2S
Ac
1.00 · 10.0%
H
6.00 · 60.0%
Pt
2.00 · 20.0%
S
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1147
eV/atom
Formation energy
-0.4948
eV/atom
Corrected total energy
-44.7980
eV
Raw total energy
-44.1345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_30_spg2

Decomposition

AcH6Pt AcPt5 H3Pt Ac2S3

Computed at

2024-03-16 00:58:20.428829

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: agm007691337).

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 agm007691337
data_agm007691337
_cell_length_a     5.31070
_cell_length_b     5.17468
_cell_length_c     5.98885
_cell_angle_alpha  71.49905
_cell_angle_beta   105.13122
_cell_angle_gamma  122.85228
_cell_volume       130.29548
_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
  Ac1 Ac 0.50632 0.89944 0.52700 1.00000
  H1 H 0.46419 0.57827 0.27657 1.00000
  H2 H 0.75214 0.04827 0.15826 1.00000
  H3 H 0.53471 0.37206 0.93107 1.00000
  H4 H 0.06968 0.02311 0.52868 1.00000
  H5 H 0.82297 0.44796 0.66689 1.00000
  H6 H 0.97276 0.46611 0.33985 1.00000
  Pt1 Pt 0.09922 0.31340 0.23074 1.00000
  Pt2 Pt 0.00415 0.73333 0.80640 1.00000
  S1 S 0.27386 0.11806 0.03454 1.00000
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