CaVZnP2O9
Alexandria ALEXAlex-ID: agm010916672 · Space group: Pnma (#62)
Basic Information
Formula
CaVZnP2O9
Alex-ID
agm010916672
Elements
5
Sites
56
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
703.42
ų
Cell a
6.4988
Å
Cell b
7.5260
Å
Cell c
14.3821
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CaVZnP2O9
Ca
4.00 · 7.1%
V
4.00 · 7.1%
Zn
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
-2.7657
eV/atom
Corrected total energy
-426.2497
eV
Raw total energy
-394.2393
eV
Electronic Structure
Indirect band gap
1.9780
eV
Direct band gap
2.1168
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB
Additional Information
Prototype ID
ABCD2E9_6_spg62
Decomposition
CaVZnP2O9
Computed at
2025-01-02 00:41:00
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: agm010916672).
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 agm010916672
data_agm010916672
_cell_length_a 6.49882
_cell_length_b 7.52595
_cell_length_c 14.38206
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 703.42400
_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 0.89071 0.27829 1.00000
Ca2 Ca 0.25000 0.60929 0.77829 1.00000
Ca3 Ca 0.75000 0.10929 0.72171 1.00000
Ca4 Ca 0.75000 0.39071 0.22171 1.00000
V1 V 0.25000 0.34794 0.38264 1.00000
V2 V 0.75000 0.65206 0.61736 1.00000
V3 V 0.75000 0.84794 0.11736 1.00000
V4 V 0.25000 0.15206 0.88264 1.00000
Zn1 Zn 0.00000 0.00000 0.50000 1.00000
Zn2 Zn 0.00000 0.50000 0.00000 1.00000
Zn3 Zn 0.50000 0.50000 0.00000 1.00000
Zn4 Zn 0.50000 0.00000 0.50000 1.00000
P1 P 0.75000 0.35306 0.43758 1.00000
P2 P 0.25000 0.64694 0.56242 1.00000
P3 P 0.25000 0.85306 0.06242 1.00000
P4 P 0.75000 0.14694 0.93758 1.00000
P5 P 0.25000 0.38670 0.19361 1.00000
P6 P 0.75000 0.61330 0.80639 1.00000
P7 P 0.75000 0.88670 0.30639 1.00000
P8 P 0.25000 0.11330 0.69361 1.00000
O1 O 0.55254 0.60517 0.86549 1.00000
O2 O 0.05254 0.39483 0.13451 1.00000
O3 O 0.44746 0.10517 0.63451 1.00000
O4 O 0.94746 0.89483 0.36549 1.00000
O5 O 0.44746 0.39483 0.13451 1.00000
O6 O 0.94746 0.60517 0.86549 1.00000
O7 O 0.55254 0.89483 0.36549 1.00000
O8 O 0.05254 0.10517 0.63451 1.00000
O9 O 0.75000 0.33141 0.98482 1.00000
O10 O 0.25000 0.66859 0.01518 1.00000
O11 O 0.25000 0.83141 0.51518 1.00000
O12 O 0.75000 0.16859 0.48482 1.00000
O13 O 0.25000 0.14452 0.43729 1.00000
O14 O 0.75000 0.85548 0.56271 1.00000
O15 O 0.75000 0.64452 0.06271 1.00000
O16 O 0.25000 0.35548 0.93729 1.00000
O17 O 0.25000 0.21428 0.25534 1.00000
O18 O 0.75000 0.78572 0.74466 1.00000
O19 O 0.75000 0.71428 0.24466 1.00000
O20 O 0.25000 0.28572 0.75534 1.00000
O21 O 0.93734 0.12997 0.87053 1.00000
O22 O 0.43734 0.87003 0.12947 1.00000
O23 O 0.06266 0.62997 0.62947 1.00000
O24 O 0.56266 0.37003 0.37053 1.00000
O25 O 0.06266 0.87003 0.12947 1.00000
O26 O 0.56266 0.12997 0.87053 1.00000
O27 O 0.93734 0.37003 0.37053 1.00000
O28 O 0.43734 0.62997 0.62947 1.00000
O29 O 0.25000 0.96596 0.77162 1.00000
O30 O 0.75000 0.03404 0.22838 1.00000
O31 O 0.75000 0.46596 0.72838 1.00000
O32 O 0.25000 0.53404 0.27162 1.00000
O33 O 0.25000 0.99467 0.98697 1.00000
O34 O 0.75000 0.00533 0.01303 1.00000
O35 O 0.75000 0.49467 0.51303 1.00000
O36 O 0.25000 0.50533 0.48697 1.00000
