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Ag(HPt)2

Alexandria ALEX

Alex-ID: agm005877359 · Space group: I4/mcm (#140)

Basic Information

Formula
Ag(HPt)2
Alex-ID
agm005877359
Elements
3
Sites
10
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
127.62
ų
Cell a
5.8899
Å
Cell b
5.8899
Å
Cell c
5.5568
Å
α angle
122.00
°
β angle
122.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag(HPt)2
Ag
2.00 · 20.0%
H
4.00 · 40.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1613
eV/atom
Formation energy
0.1097
eV/atom
Corrected total energy
-41.9169
eV
Raw total energy
-41.9169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_142_spg140

Decomposition

H3Pt Pt Ag3Pt2

Computed at

2023-07-09 20:35:01.151684

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: agm005877359).

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 agm005877359
data_agm005877359
_cell_length_a     5.88990
_cell_length_b     5.88991
_cell_length_c     5.55680
_cell_angle_alpha  122.00368
_cell_angle_beta   122.00364
_cell_angle_gamma  90.00000
_cell_volume       127.61610
_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 0.75000 0.75000 0.50000 1.00000
  Ag2 Ag 0.25000 0.25000 0.50000 1.00000
  H1 H 0.38946 0.88946 0.00000 1.00000
  H2 H 0.61054 0.11054 1.00000 1.00000
  H3 H 0.11054 0.38946 1.00000 1.00000
  H4 H 0.88946 0.61054 0.00000 1.00000
  Pt1 Pt 0.81645 0.31645 0.00000 1.00000
  Pt2 Pt 0.18355 0.68355 1.00000 1.00000
  Pt3 Pt 0.68355 0.81645 1.00000 1.00000
  Pt4 Pt 0.31645 0.18355 0.00000 1.00000
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