V2Ag(PO5)2
Alexandria ALEXAlex-ID: agm005227445 · Space group: P2_1/c (#14)
Basic Information
Formula
V2Ag(PO5)2
Alex-ID
agm005227445
Elements
4
Sites
60
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
755.55
ų
Cell a
5.3143
Å
Cell b
8.2651
Å
Cell c
17.2180
Å
α angle
90.00
°
β angle
92.51
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
V2Ag(PO5)2
V
8.00 · 13.3%
Ag
4.00 · 6.7%
P
8.00 · 13.3%
O
40.00 · 66.7%
Energy & Stability
Energy above hull
0.0024
eV/atom
Formation energy
-2.3384
eV/atom
Corrected total energy
-466.2658
eV
Raw total energy
-424.7181
eV
Electronic Structure
Indirect band gap
1.0662
eV
Direct band gap
1.0950
eV
DOS at Fermi level
-0.0464
Total magnetisation
3.9997
μB
Additional Information
Prototype ID
AB2C2D10_15_spg14
Decomposition
VAgO3 VPO5 VAgP2O7
Computed at
2024-10-14 13:38:20
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: agm005227445).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005227445
data_agm005227445
_cell_length_a 5.31434
_cell_length_b 8.26513
_cell_length_c 17.21796
_cell_angle_alpha 90.00000
_cell_angle_beta 92.50563
_cell_angle_gamma 90.00000
_cell_volume 755.55357
_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 0.15050 0.63490 0.57129 1.00000
V2 V 0.84950 0.13490 0.92871 1.00000
V3 V 0.84950 0.36510 0.42871 1.00000
V4 V 0.15050 0.86510 0.07129 1.00000
V5 V 0.46769 0.46556 0.85207 1.00000
V6 V 0.53231 0.96556 0.64793 1.00000
V7 V 0.53231 0.53444 0.14793 1.00000
V8 V 0.46769 0.03444 0.35207 1.00000
Ag1 Ag 0.05040 0.28090 0.67930 1.00000
Ag2 Ag 0.94960 0.78090 0.82070 1.00000
Ag3 Ag 0.94960 0.71910 0.32070 1.00000
Ag4 Ag 0.05040 0.21910 0.17930 1.00000
P1 P 0.36742 0.23391 0.51527 1.00000
P2 P 0.63258 0.73391 0.98473 1.00000
P3 P 0.63258 0.76609 0.48473 1.00000
P4 P 0.36742 0.26609 0.01527 1.00000
P5 P 0.34791 0.08063 0.81613 1.00000
P6 P 0.65209 0.58063 0.68387 1.00000
P7 P 0.65209 0.91937 0.18387 1.00000
P8 P 0.34791 0.41937 0.31613 1.00000
O1 O 0.19418 0.81510 0.61100 1.00000
O2 O 0.80582 0.31510 0.88900 1.00000
O3 O 0.80582 0.18490 0.38900 1.00000
O4 O 0.19418 0.68490 0.11100 1.00000
O5 O 0.86061 0.64677 0.48903 1.00000
O6 O 0.13939 0.14677 0.01097 1.00000
O7 O 0.13939 0.35323 0.51097 1.00000
O8 O 0.86061 0.85323 0.98903 1.00000
O9 O 0.89491 0.53550 0.64259 1.00000
O10 O 0.10509 0.03550 0.85741 1.00000
O11 O 0.10509 0.46450 0.35741 1.00000
O12 O 0.89491 0.96450 0.14259 1.00000
O13 O 0.38142 0.67669 0.48578 1.00000
O14 O 0.61858 0.17669 0.01422 1.00000
O15 O 0.61858 0.32331 0.51422 1.00000
O16 O 0.38142 0.82331 0.98578 1.00000
O17 O 0.41124 0.52358 0.63992 1.00000
O18 O 0.58876 0.02358 0.86008 1.00000
O19 O 0.58876 0.47642 0.36008 1.00000
O20 O 0.41124 0.97642 0.13992 1.00000
O21 O 0.23080 0.57758 0.82152 1.00000
O22 O 0.76920 0.07758 0.67848 1.00000
O23 O 0.76920 0.42242 0.17848 1.00000
O24 O 0.23080 0.92242 0.32152 1.00000
O25 O 0.34890 0.26682 0.80076 1.00000
O26 O 0.65110 0.76682 0.69924 1.00000
O27 O 0.65110 0.73318 0.19924 1.00000
O28 O 0.34890 0.23318 0.30076 1.00000
O29 O 0.67796 0.49708 0.76520 1.00000
O30 O 0.32204 0.99708 0.73480 1.00000
O31 O 0.32204 0.50292 0.23480 1.00000
O32 O 0.67796 0.00292 0.26520 1.00000
O33 O 0.65559 0.63681 0.90747 1.00000
O34 O 0.34441 0.13681 0.59253 1.00000
O35 O 0.34441 0.36319 0.09253 1.00000
O36 O 0.65559 0.86319 0.40747 1.00000
O37 O 0.33936 0.38948 0.94688 1.00000
O38 O 0.66064 0.88948 0.55312 1.00000
O39 O 0.66064 0.61052 0.05312 1.00000
O40 O 0.33936 0.11052 0.44688 1.00000
