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RbPa2CrO8

Alexandria ALEX

Alex-ID: agm004901774 · Space group: P-1 (#2)

Basic Information

Formula
RbPa2CrO8
Alex-ID
agm004901774
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
187.45
ų
Cell a
5.5679
Å
Cell b
5.1506
Å
Cell c
6.8587
Å
α angle
85.69
°
β angle
80.06
°
γ angle
102.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPa2CrO8
Rb
1.00 · 8.3%
Pa
2.00 · 16.7%
Cr
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2520
eV/atom
Formation energy
-2.9671
eV/atom
Corrected total energy
-104.8587
eV
Raw total energy
-97.2274
eV

Electronic Structure

Indirect band gap
0.7433
eV
Direct band gap
0.9192
eV
DOS at Fermi level
-0.0752
Total magnetisation
0.9798
μB

Additional Information

Prototype ID

ABC2D8_410_spg2

Decomposition

Rb2Cr2O7 Rb2CrO4 PaCrO4 Pa2O5

Computed at

2023-01-06 07:35:45.426585

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: agm004901774).

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 agm004901774
data_agm004901774
_cell_length_a     5.56793
_cell_length_b     5.15064
_cell_length_c     6.85871
_cell_angle_alpha  85.69128
_cell_angle_beta   80.05634
_cell_angle_gamma  102.99128
_cell_volume       187.44791
_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 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.40293 0.53140 0.75825 1.00000
  Pa2 Pa 0.59707 0.46860 0.24175 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  O1 O 0.95440 0.70951 0.20851 1.00000
  O2 O 0.69165 0.72927 0.92969 1.00000
  O3 O 0.79285 0.14383 0.15362 1.00000
  O4 O 0.04560 0.29049 0.79149 1.00000
  O5 O 0.30835 0.27073 0.07031 1.00000
  O6 O 0.20715 0.85617 0.84638 1.00000
  O7 O 0.41555 0.69392 0.45236 1.00000
  O8 O 0.58445 0.30608 0.54764 1.00000
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