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Rb2Nd2PtO6

Alexandria ALEX

Alex-ID: agm004580574 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2Nd2PtO6
Alex-ID
agm004580574
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.02
ų
Cell a
6.0017
Å
Cell b
6.0017
Å
Cell c
6.9189
Å
α angle
97.32
°
β angle
97.32
°
γ angle
119.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Nd2PtO6
Rb
2.00 · 18.2%
Nd
2.00 · 18.2%
Pt
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1097
eV/atom
Formation energy
-2.3571
eV/atom
Corrected total energy
-73.2455
eV
Raw total energy
-69.0318
eV

Electronic Structure

Indirect band gap
1.9914
eV
Direct band gap
2.0319
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Nd5(PtO6)2 Rb3PtO4 Rb4(PtO2)3 Nd2O3

Computed at

2022-06-24 18:38:30.162284

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: agm004580574).

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 agm004580574
data_agm004580574
_cell_length_a     6.00173
_cell_length_b     6.00173
_cell_length_c     6.91885
_cell_angle_alpha  97.31549
_cell_angle_beta   97.31549
_cell_angle_gamma  119.43592
_cell_volume       210.01548
_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 0.84001 0.15999 0.00000 1.00000
  Rb2 Rb 0.15999 0.84001 0.00000 1.00000
  Nd1 Nd 0.33565 0.66435 0.50000 1.00000
  Nd2 Nd 0.66435 0.33565 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  O1 O 0.75625 0.75625 0.67078 1.00000
  O2 O 0.04473 0.34829 0.66547 1.00000
  O3 O 0.24375 0.24375 0.32922 1.00000
  O4 O 0.34829 0.04473 0.66547 1.00000
  O5 O 0.95527 0.65171 0.33453 1.00000
  O6 O 0.65171 0.95527 0.33453 1.00000
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