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Rb2AgPtO4

Alexandria ALEX

Alex-ID: agm004763286 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Rb2AgPtO4
Alex-ID
agm004763286
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
426.18
ų
Cell a
6.0678
Å
Cell b
7.6275
Å
Cell c
10.4848
Å
α angle
83.39
°
β angle
73.18
°
γ angle
66.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2AgPtO4
Rb
4.00 · 25.0%
Ag
2.00 · 12.5%
Pt
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1535
eV/atom
Formation energy
-1.0021
eV/atom
Corrected total energy
-77.4473
eV
Raw total energy
-71.8290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0498
eV
DOS at Fermi level
11.2081
Total magnetisation
2.1710
μB

Additional Information

Prototype ID

ABC2D4_370_spg70

Decomposition

RbPtO3 RbAgO2 Rb3PtO4 Ag

Computed at

2022-07-19 02:02:23.288752

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: agm004763286).

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 agm004763286
data_agm004763286
_cell_length_a     6.06783
_cell_length_b     7.62753
_cell_length_c     10.48480
_cell_angle_alpha  83.39080
_cell_angle_beta   73.18016
_cell_angle_gamma  66.56187
_cell_volume       426.17743
_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
  Rb1 Rb 0.17135 0.00000 0.65729 1.00000
  Rb2 Rb 0.82865 1.00000 0.34271 1.00000
  Rb3 Rb 0.57865 0.50000 0.84271 1.00000
  Rb4 Rb 0.92135 0.50000 0.15729 1.00000
  Ag1 Ag 0.75000 0.50000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.25000 0.50000 0.50000 1.00000
  Pt2 Pt 0.50000 0.00000 0.00000 1.00000
  O1 O 0.34462 0.81100 0.00121 1.00000
  O2 O 0.15683 0.18900 0.99879 1.00000
  O3 O 0.84438 0.81100 0.99879 1.00000
  O4 O 0.65417 0.18900 0.00121 1.00000
  O5 O 0.40538 0.68900 0.49879 1.00000
  O6 O 0.59317 0.31100 0.50121 1.00000
  O7 O 0.90562 0.68900 0.50121 1.00000
  O8 O 0.09583 0.31100 0.49879 1.00000
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