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Ag3(H2Pt)2

Alexandria ALEX

Alex-ID: agm005646767 · Space group: C2/m (#12)

Basic Information

Formula
Ag3(H2Pt)2
Alex-ID
agm005646767
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
116.23
ų
Cell a
2.8807
Å
Cell b
7.9491
Å
Cell c
5.8068
Å
α angle
116.79
°
β angle
90.00
°
γ angle
100.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3(H2Pt)2
Ag
3.00 · 33.3%
H
4.00 · 44.4%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1192
eV/atom
Formation energy
0.0686
eV/atom
Corrected total energy
-33.0715
eV
Raw total energy
-33.0715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8781
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_972_spg12

Decomposition

H3Pt Ag Ag3Pt2

Computed at

2023-06-27 04:00:46.339340

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: agm005646767).

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 agm005646767
data_agm005646767
_cell_length_a     2.88068
_cell_length_b     7.94913
_cell_length_c     5.80685
_cell_angle_alpha  116.79159
_cell_angle_beta   89.99986
_cell_angle_gamma  100.43882
_cell_volume       116.22549
_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
  Ag1 Ag 0.32271 0.64542 0.45421 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Ag3 Ag 0.67729 0.35458 0.54579 1.00000
  H1 H 0.39781 0.79567 0.82273 1.00000
  H2 H 0.60219 0.20433 0.17727 1.00000
  H3 H 0.11194 0.22387 0.83187 1.00000
  H4 H 0.88806 0.77613 0.16813 1.00000
  Pt1 Pt 0.32904 0.65808 0.98501 1.00000
  Pt2 Pt 0.67096 0.34192 0.01499 1.00000
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