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CsPr2V3O10

Alexandria ALEX

Alex-ID: agm011127807 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
CsPr2V3O10
Alex-ID
agm011127807
Elements
4
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
225.77
ų
Cell a
3.8381
Å
Cell b
3.8381
Å
Cell c
15.3260
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPr2V3O10
Cs
1.00 · 6.3%
Pr
2.00 · 12.5%
V
3.00 · 18.8%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0761
eV/atom
Formation energy
-2.8788
eV/atom
Corrected total energy
-133.4234
eV
Raw total energy
-121.3545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4429
eV
DOS at Fermi level
1.9366
Total magnetisation
2.0013
μB

Additional Information

Prototype ID

AB2C3D10_69_spg38

Decomposition

Cs3PrV2O8 PrVO4 PrVO3 V2O3

Computed at

2024-05-10 06:53:23.892592

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: agm011127807).

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 agm011127807
data_agm011127807
_cell_length_a     3.83812
_cell_length_b     3.83812
_cell_length_c     15.32604
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.07971
_cell_volume       225.77033
_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
  Cs1 Cs 0.50836 0.49164 0.50000 1.00000
  Pr1 Pr 0.50294 0.49706 0.14912 1.00000
  Pr2 Pr 0.50294 0.49706 0.85088 1.00000
  V1 V 0.00801 0.99199 0.71632 1.00000
  V2 V 0.98435 0.01565 0.00000 1.00000
  V3 V 0.00801 0.99199 0.28368 1.00000
  O1 O 0.01996 0.98004 0.12039 1.00000
  O2 O 0.01996 0.98004 0.87961 1.00000
  O3 O 0.50940 0.99364 0.24687 1.00000
  O4 O 0.00636 0.49060 0.24687 1.00000
  O5 O 0.50940 0.99364 0.75313 1.00000
  O6 O 0.00636 0.49060 0.75313 1.00000
  O7 O 0.00909 0.99091 0.39250 1.00000
  O8 O 0.00909 0.99091 0.60750 1.00000
  O9 O 0.50891 0.99910 0.00000 1.00000
  O10 O 0.00090 0.49109 0.00000 1.00000
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