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Ac2VPtO6

Alexandria ALEX

Alex-ID: agm004965652 · Space group: R-3m (#166)

Basic Information

Formula
Ac2VPtO6
Alex-ID
agm004965652
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
285.70
ų
Cell a
5.6234
Å
Cell b
5.6234
Å
Cell c
10.9257
Å
α angle
75.09
°
β angle
75.09
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2VPtO6
Ac
4.00 · 20.0%
V
2.00 · 10.0%
Pt
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.4467
eV/atom
Formation energy
-2.5191
eV/atom
Corrected total energy
-156.7282
eV
Raw total energy
-144.9368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
7.6015
Total magnetisation
2.0426
μB

Additional Information

Prototype ID

ABC2D6_394_spg166

Decomposition

Ac5(PtO6)2 AcVO4 Ac2O3 Pt

Computed at

2022-07-31 15:38:30.551737

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: agm004965652).

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 agm004965652
data_agm004965652
_cell_length_a     5.62344
_cell_length_b     5.62344
_cell_length_c     10.92569
_cell_angle_alpha  75.08717
_cell_angle_beta   75.08717
_cell_angle_gamma  60.00000
_cell_volume       285.69862
_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
  Ac1 Ac 0.87314 0.87314 0.38060 1.00000
  Ac2 Ac 0.12686 0.12686 0.61940 1.00000
  Ac3 Ac 0.72448 0.72448 0.82657 1.00000
  Ac4 Ac 0.27552 0.27552 0.17343 1.00000
  V1 V 0.58664 0.58664 0.24007 1.00000
  V2 V 0.41336 0.41336 0.75993 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.50000 1.00000
  O1 O 0.87773 0.37272 0.37683 1.00000
  O2 O 0.37272 0.87773 0.37683 1.00000
  O3 O 0.37272 0.37272 0.37683 1.00000
  O4 O 0.12227 0.62728 0.62317 1.00000
  O5 O 0.62728 0.12227 0.62317 1.00000
  O6 O 0.62728 0.62728 0.62317 1.00000
  O7 O 0.73387 0.21620 0.83372 1.00000
  O8 O 0.21620 0.73387 0.83372 1.00000
  O9 O 0.21620 0.21620 0.83372 1.00000
  O10 O 0.26613 0.78380 0.16628 1.00000
  O11 O 0.78380 0.26613 0.16628 1.00000
  O12 O 0.78380 0.78380 0.16628 1.00000
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