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Ca3PrV2(MoO6)2

Alexandria ALEX

Alex-ID: agm010784255 · Space group: Pm (#6)

Basic Information

Formula
Ca3PrV2(MoO6)2
Alex-ID
agm010784255
Elements
5
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
248.09
ų
Cell a
5.6290
Å
Cell b
5.5915
Å
Cell c
7.8832
Å
α angle
89.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3PrV2(MoO6)2
Ca
3.00 · 15.0%
Pr
1.00 · 5.0%
V
2.00 · 10.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0307
eV/atom
Formation energy
-2.8502
eV/atom
Corrected total energy
-167.1914
eV
Raw total energy
-148.3379
eV

Electronic Structure

Indirect band gap
0.9728
eV
Direct band gap
0.9728
eV
DOS at Fermi level
-0.0202
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

CaMoO3 PrVO3 CaVO3

Computed at

2024-04-07 22:48:12

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: agm010784255).

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 agm010784255
data_agm010784255
_cell_length_a     5.62900
_cell_length_b     5.59153
_cell_length_c     7.88317
_cell_angle_alpha  89.16162
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       248.09369
_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
  Ca1 Ca 0.50000 0.97782 0.74839 1.00000
  Ca2 Ca 0.00000 0.47531 0.24789 1.00000
  Ca3 Ca 0.50000 0.02778 0.24846 1.00000
  Pr1 Pr 0.00000 0.51768 0.75358 1.00000
  V1 V 0.50000 0.50007 0.00149 1.00000
  V2 V 0.00000 0.99974 0.49654 1.00000
  Mo1 Mo 0.50000 0.49954 0.49533 1.00000
  Mo2 Mo 0.00000 0.99970 0.00490 1.00000
  O1 O 0.50000 0.60142 0.26225 1.00000
  O2 O 0.00000 0.09841 0.75192 1.00000
  O3 O 0.50000 0.40427 0.73846 1.00000
  O4 O 0.00000 0.89238 0.24845 1.00000
  O5 O 0.24903 0.74864 0.55549 1.00000
  O6 O 0.74809 0.25816 0.05815 1.00000
  O7 O 0.75097 0.74864 0.55549 1.00000
  O8 O 0.25191 0.25816 0.05815 1.00000
  O9 O 0.75041 0.25069 0.44760 1.00000
  O10 O 0.25380 0.74544 0.93993 1.00000
  O11 O 0.24959 0.25069 0.44760 1.00000
  O12 O 0.74620 0.74544 0.93993 1.00000
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