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Ag(HPt)4

Alexandria ALEX

Alex-ID: agm006043579 · Space group: C2/m (#12)

Basic Information

Formula
Ag(HPt)4
Alex-ID
agm006043579
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.28
ų
Cell a
2.8227
Å
Cell b
7.1695
Å
Cell c
5.4395
Å
α angle
76.50
°
β angle
74.96
°
γ angle
78.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag(HPt)4
Ag
1.00 · 11.1%
H
4.00 · 44.4%
Pt
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1150
eV/atom
Formation energy
0.0644
eV/atom
Corrected total energy
-39.5829
eV
Raw total energy
-39.5829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8863
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_260_spg12

Decomposition

H3Pt Pt Ag3Pt2

Computed at

2023-07-10 08:46:02.614055

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: agm006043579).

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 agm006043579
data_agm006043579
_cell_length_a     2.82273
_cell_length_b     7.16947
_cell_length_c     5.43951
_cell_angle_alpha  76.49617
_cell_angle_beta   74.96162
_cell_angle_gamma  78.64672
_cell_volume       102.27870
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.87341 0.45677 0.79640 1.00000
  H2 H 0.12659 0.54323 0.20360 1.00000
  H3 H 0.31024 0.81689 0.56262 1.00000
  H4 H 0.68976 0.18311 0.43738 1.00000
  Pt1 Pt 0.51365 0.67428 0.29843 1.00000
  Pt2 Pt 0.48635 0.32572 0.70157 1.00000
  Pt3 Pt 0.24329 0.27905 0.23438 1.00000
  Pt4 Pt 0.75671 0.72095 0.76562 1.00000
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