CaVCoP2O9
Alexandria ALEXAlex-ID: agm010916320 · Space group: Pnma (#62)
Basic Information
Formula
CaVCoP2O9
Alex-ID
agm010916320
Elements
5
Sites
56
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
698.33
ų
Cell a
6.5047
Å
Cell b
7.5009
Å
Cell c
14.3127
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CaVCoP2O9
Ca
4.00 · 7.1%
V
4.00 · 7.1%
Co
4.00 · 7.1%
P
8.00 · 14.3%
O
36.00 · 64.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.7215
eV/atom
Corrected total energy
-447.1558
eV
Raw total energy
-407.6494
eV
Electronic Structure
Indirect band gap
1.8988
eV
Direct band gap
1.9732
eV
DOS at Fermi level
0.0000
Total magnetisation
15.8645
μB
Additional Information
Prototype ID
ABCD2E9_6_spg62
Decomposition
CaVCoP2O9
Computed at
2025-01-29 05:01:47
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: agm010916320).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010916320
data_agm010916320
_cell_length_a 6.50468
_cell_length_b 7.50085
_cell_length_c 14.31269
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 698.32538
_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 0.25000 0.88884 0.77948 1.00000
Ca2 Ca 0.25000 0.61116 0.27948 1.00000
Ca3 Ca 0.75000 0.11116 0.22052 1.00000
Ca4 Ca 0.75000 0.38884 0.72052 1.00000
V1 V 0.25000 0.34596 0.88280 1.00000
V2 V 0.75000 0.65404 0.11720 1.00000
V3 V 0.75000 0.84596 0.61720 1.00000
V4 V 0.25000 0.15404 0.38280 1.00000
Co1 Co 0.00000 0.00000 0.00000 1.00000
Co2 Co 0.00000 0.50000 0.50000 1.00000
Co3 Co 0.50000 0.50000 0.50000 1.00000
Co4 Co 0.50000 0.00000 0.00000 1.00000
P1 P 0.75000 0.35272 0.93730 1.00000
P2 P 0.25000 0.64728 0.06270 1.00000
P3 P 0.25000 0.85272 0.56270 1.00000
P4 P 0.75000 0.14728 0.43730 1.00000
P5 P 0.25000 0.38835 0.69300 1.00000
P6 P 0.75000 0.61165 0.30700 1.00000
P7 P 0.75000 0.88835 0.80700 1.00000
P8 P 0.25000 0.11165 0.19300 1.00000
O1 O 0.55291 0.60252 0.36662 1.00000
O2 O 0.05291 0.39748 0.63338 1.00000
O3 O 0.44709 0.10252 0.13338 1.00000
O4 O 0.94709 0.89748 0.86662 1.00000
O5 O 0.44709 0.39748 0.63338 1.00000
O6 O 0.94709 0.60252 0.36662 1.00000
O7 O 0.55291 0.89748 0.86662 1.00000
O8 O 0.05291 0.10252 0.13338 1.00000
O9 O 0.75000 0.33109 0.48592 1.00000
O10 O 0.25000 0.66891 0.51408 1.00000
O11 O 0.25000 0.83109 0.01408 1.00000
O12 O 0.75000 0.16891 0.98592 1.00000
O13 O 0.25000 0.14190 0.93753 1.00000
O14 O 0.75000 0.85810 0.06247 1.00000
O15 O 0.75000 0.64190 0.56247 1.00000
O16 O 0.25000 0.35810 0.43753 1.00000
O17 O 0.25000 0.21452 0.75414 1.00000
O18 O 0.75000 0.78548 0.24586 1.00000
O19 O 0.75000 0.71452 0.74586 1.00000
O20 O 0.25000 0.28548 0.25414 1.00000
O21 O 0.93741 0.13129 0.36995 1.00000
O22 O 0.43741 0.86871 0.63005 1.00000
O23 O 0.06259 0.63129 0.13005 1.00000
O24 O 0.56259 0.36871 0.86995 1.00000
O25 O 0.06259 0.86871 0.63005 1.00000
O26 O 0.56259 0.13129 0.36995 1.00000
O27 O 0.93741 0.36871 0.86995 1.00000
O28 O 0.43741 0.63129 0.13005 1.00000
O29 O 0.25000 0.96447 0.27146 1.00000
O30 O 0.75000 0.03553 0.72854 1.00000
O31 O 0.75000 0.46447 0.22854 1.00000
O32 O 0.25000 0.53553 0.77146 1.00000
O33 O 0.25000 0.99690 0.48790 1.00000
O34 O 0.75000 0.00310 0.51210 1.00000
O35 O 0.75000 0.49690 0.01210 1.00000
O36 O 0.25000 0.50310 0.98790 1.00000
