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RbPmV2O6

Alexandria ALEX

Alex-ID: agm004945321 · Space group: C2/c (#15)

Basic Information

Formula
RbPmV2O6
Alex-ID
agm004945321
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
338.23
ų
Cell a
7.5369
Å
Cell b
7.5369
Å
Cell c
6.1466
Å
α angle
100.13
°
β angle
100.13
°
γ angle
86.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPmV2O6
Rb
2.00 · 10.0%
Pm
2.00 · 10.0%
V
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0879
eV/atom
Formation energy
-2.7638
eV/atom
Corrected total energy
-162.6844
eV
Raw total energy
-147.5289
eV

Electronic Structure

Indirect band gap
1.3299
eV
Direct band gap
1.3510
eV
DOS at Fermi level
-0.0012
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D6_1865_spg15

Decomposition

Rb3PmV2O8 PmVO4 PmVO3 V2O3

Computed at

2022-07-31 13:12:33.122782

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: agm004945321).

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 agm004945321
data_agm004945321
_cell_length_a     7.53690
_cell_length_b     7.53690
_cell_length_c     6.14660
_cell_angle_alpha  100.12988
_cell_angle_beta   100.12988
_cell_angle_gamma  86.73953
_cell_volume       338.23497
_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 0.17712 0.82288 0.25000 1.00000
  Rb2 Rb 0.82288 0.17712 0.75000 1.00000
  Pm1 Pm 0.60303 0.39697 0.25000 1.00000
  Pm2 Pm 0.39697 0.60303 0.75000 1.00000
  V1 V 0.30276 0.13029 0.79747 1.00000
  V2 V 0.86971 0.69724 0.70253 1.00000
  V3 V 0.69724 0.86971 0.20253 1.00000
  V4 V 0.13029 0.30276 0.29747 1.00000
  O1 O 0.90742 0.38226 0.22395 1.00000
  O2 O 0.61774 0.09258 0.27605 1.00000
  O3 O 0.09258 0.61774 0.77605 1.00000
  O4 O 0.38226 0.90742 0.72395 1.00000
  O5 O 0.17943 0.15178 0.03731 1.00000
  O6 O 0.84822 0.82057 0.46269 1.00000
  O7 O 0.82057 0.84822 0.96269 1.00000
  O8 O 0.15178 0.17943 0.53731 1.00000
  O9 O 0.31751 0.45881 0.37531 1.00000
  O10 O 0.54119 0.68249 0.12469 1.00000
  O11 O 0.68249 0.54119 0.62469 1.00000
  O12 O 0.45881 0.31751 0.87531 1.00000
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