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VCdMo(PO4)3

Alexandria ALEX

Alex-ID: agm010956602 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
VCdMo(PO4)3
Alex-ID
agm010956602
Elements
5
Sites
36
Space group
R3c (#161)
Crystal system
trigonal
Volume
486.56
ų
Cell a
8.8898
Å
Cell b
8.8898
Å
Cell c
8.8898
Å
α angle
59.10
°
β angle
59.10
°
γ angle
59.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCdMo(PO4)3
V
2.00 · 5.6%
Cd
2.00 · 5.6%
Mo
2.00 · 5.6%
P
6.00 · 16.7%
O
24.00 · 66.7%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-2.4832
eV/atom
Corrected total energy
-282.5982
eV
Raw total energy
-255.3172
eV

Electronic Structure

Indirect band gap
0.1345
eV
Direct band gap
0.1716
eV
DOS at Fermi level
6.1529
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCD3E12_0_spg161

Decomposition

MoP2O7 V4Cd3(PO4)6 Cd2P2O7 MoO2

Computed at

2024-12-28 11:35:13

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: agm010956602).

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 agm010956602
data_agm010956602
_cell_length_a     8.88980
_cell_length_b     8.88980
_cell_length_c     8.88980
_cell_angle_alpha  59.09763
_cell_angle_beta   59.09763
_cell_angle_gamma  59.09763
_cell_volume       486.55605
_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
  V1 V 0.14573 0.14573 0.14573 1.00000
  V2 V 0.64573 0.64573 0.64573 1.00000
  Cd1 Cd 0.99991 0.99991 0.99991 1.00000
  Cd2 Cd 0.49991 0.49991 0.49991 1.00000
  Mo1 Mo 0.35597 0.35597 0.35597 1.00000
  Mo2 Mo 0.85597 0.85597 0.85597 1.00000
  P1 P 0.45456 0.03720 0.75720 1.00000
  P2 P 0.75720 0.45456 0.03720 1.00000
  P3 P 0.03720 0.75720 0.45456 1.00000
  P4 P 0.95456 0.25720 0.53720 1.00000
  P5 P 0.25720 0.53720 0.95456 1.00000
  P6 P 0.53720 0.95456 0.25720 1.00000
  O1 O 0.50792 0.10743 0.30970 1.00000
  O2 O 0.10743 0.30970 0.50792 1.00000
  O3 O 0.26672 0.05423 0.92479 1.00000
  O4 O 0.30970 0.50792 0.10743 1.00000
  O5 O 0.60743 0.00792 0.80970 1.00000
  O6 O 0.43124 0.22818 0.59581 1.00000
  O7 O 0.92479 0.26672 0.05423 1.00000
  O8 O 0.59581 0.43124 0.22818 1.00000
  O9 O 0.99397 0.20339 0.37687 1.00000
  O10 O 0.22818 0.59581 0.43124 1.00000
  O11 O 0.93124 0.09581 0.72818 1.00000
  O12 O 0.20339 0.37687 0.99397 1.00000
  O13 O 0.80970 0.60743 0.00792 1.00000
  O14 O 0.05423 0.92479 0.26672 1.00000
  O15 O 0.76672 0.42479 0.55423 1.00000
  O16 O 0.00792 0.80970 0.60743 1.00000
  O17 O 0.42479 0.55423 0.76672 1.00000
  O18 O 0.09581 0.72818 0.93124 1.00000
  O19 O 0.55423 0.76672 0.42479 1.00000
  O20 O 0.37687 0.99397 0.20339 1.00000
  O21 O 0.70339 0.49397 0.87687 1.00000
  O22 O 0.72818 0.93124 0.09581 1.00000
  O23 O 0.87687 0.70339 0.49397 1.00000
  O24 O 0.49397 0.87687 0.70339 1.00000
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