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AgH3Pt2

Alexandria ALEX

Alex-ID: agm005688208 · Space group: C2/m (#12)

Basic Information

Formula
AgH3Pt2
Alex-ID
agm005688208
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.16
ų
Cell a
2.9186
Å
Cell b
6.2131
Å
Cell c
7.9748
Å
α angle
115.32
°
β angle
90.06
°
γ angle
103.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgH3Pt2
Ag
2.00 · 16.7%
H
6.00 · 50.0%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0535
eV/atom
Formation energy
-0.0060
eV/atom
Corrected total energy
-49.5647
eV
Raw total energy
-49.5647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
2.3053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1959_spg12

Decomposition

H3Pt Pt Ag3Pt2

Computed at

2023-07-10 18:00:05.651951

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: agm005688208).

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 agm005688208
data_agm005688208
_cell_length_a     2.91857
_cell_length_b     6.21312
_cell_length_c     7.97483
_cell_angle_alpha  115.31670
_cell_angle_beta   90.05976
_cell_angle_gamma  103.67382
_cell_volume       126.15570
_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 0.87673 0.74875 0.97258 1.00000
  Ag2 Ag 0.12327 0.25125 0.02742 1.00000
  H1 H 0.28868 0.58243 0.68790 1.00000
  H2 H 0.86583 0.73371 0.57053 1.00000
  H3 H 0.66867 0.34761 0.80509 1.00000
  H4 H 0.33133 0.65239 0.19491 1.00000
  H5 H 0.13417 0.26629 0.42947 1.00000
  H6 H 0.71132 0.41757 0.31210 1.00000
  Pt1 Pt 0.43934 0.87763 0.70367 1.00000
  Pt2 Pt 0.56066 0.12237 0.29633 1.00000
  Pt3 Pt 0.86785 0.72339 0.33080 1.00000
  Pt4 Pt 0.13215 0.27661 0.66920 1.00000
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