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RbVP3HO10

Alexandria ALEX

Alex-ID: agm006334501 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
RbVP3HO10
Alex-ID
agm006334501
Elements
5
Sites
32
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
462.67
ų
Cell a
7.4842
Å
Cell b
7.4842
Å
Cell c
9.4475
Å
α angle
72.54
°
β angle
107.46
°
γ angle
110.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbVP3HO10
Rb
2.00 · 6.3%
V
2.00 · 6.3%
P
6.00 · 18.8%
H
2.00 · 6.3%
O
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.5983
eV/atom
Corrected total energy
-241.4193
eV
Raw total energy
-224.0095
eV

Electronic Structure

Indirect band gap
2.1044
eV
Direct band gap
2.1268
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD3E10_3_spg15

Decomposition

RbVP3HO10

Computed at

2024-12-10 23:29:53

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: agm006334501).

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 agm006334501
data_agm006334501
_cell_length_a     7.48423
_cell_length_b     7.48423
_cell_length_c     9.44754
_cell_angle_alpha  72.54324
_cell_angle_beta   107.45676
_cell_angle_gamma  110.02468
_cell_volume       462.67034
_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 0.05341 0.05341 0.75000 1.00000
  Rb2 Rb 0.94659 0.94659 0.25000 1.00000
  V1 V 0.50000 0.00000 0.50000 1.00000
  V2 V 0.00000 0.50000 0.00000 1.00000
  P1 P 0.62333 0.62333 0.75000 1.00000
  P2 P 0.37667 0.37667 0.25000 1.00000
  P3 P 0.64101 0.22341 0.79729 1.00000
  P4 P 0.22341 0.64101 0.70271 1.00000
  P5 P 0.35899 0.77659 0.20271 1.00000
  P6 P 0.77659 0.35899 0.29729 1.00000
  H1 H 0.50000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.50000 0.50000 1.00000
  O1 O 0.42777 0.59314 0.80165 1.00000
  O2 O 0.59314 0.42777 0.69835 1.00000
  O3 O 0.57223 0.40686 0.19835 1.00000
  O4 O 0.40686 0.57223 0.30165 1.00000
  O5 O 0.47530 0.11790 0.88237 1.00000
  O6 O 0.11790 0.47530 0.61763 1.00000
  O7 O 0.52470 0.88210 0.11763 1.00000
  O8 O 0.88210 0.52470 0.38237 1.00000
  O9 O 0.64183 0.12092 0.68121 1.00000
  O10 O 0.12092 0.64183 0.81879 1.00000
  O11 O 0.35817 0.87908 0.31879 1.00000
  O12 O 0.87908 0.35817 0.18121 1.00000
  O13 O 0.64432 0.78578 0.61033 1.00000
  O14 O 0.78578 0.64432 0.88967 1.00000
  O15 O 0.35568 0.21422 0.38967 1.00000
  O16 O 0.21422 0.35568 0.11033 1.00000
  O17 O 0.26981 0.84370 0.59701 1.00000
  O18 O 0.84370 0.26981 0.90299 1.00000
  O19 O 0.73019 0.15630 0.40299 1.00000
  O20 O 0.15630 0.73019 0.09701 1.00000
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