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HEAS Data Platform · Materials Science Database

V3P4PbO17

Alexandria ALEX

Alex-ID: agm005243307 · Space group: P2_12_12_1 (#19)

Alexandria Database API

Basic Information

Formula
V3P4PbO17
Alex-ID
agm005243307
Elements
4
Sites
100
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
1,299.85
ų
Cell a
7.5376
Å
Cell b
10.2883
Å
Cell c
16.7616
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3P4PbO17
V
12.00 · 12.0%
P
16.00 · 16.0%
Pb
4.00 · 4.0%
O
68.00 · 68.0%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-2.5594
eV/atom
Corrected total energy
-803.9151
eV
Raw total energy
-735.9754
eV

Electronic Structure

Indirect band gap
1.6037
eV
Direct band gap
1.6060
eV
DOS at Fermi level
-0.0001
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB3C4D17_0_spg19

Decomposition

V2P2PbO10 VPO5 V2P4PbO14

Computed at

2023-05-02 13:36:51.782658

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: agm005243307).

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 agm005243307
data_agm005243307
_cell_length_a     7.53760
_cell_length_b     10.28833
_cell_length_c     16.76160
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1299.84965
_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 0.22196 0.32363 0.15092 1.00000
  V2 V 0.21895 0.25133 0.50215 1.00000
  V3 V 0.22412 0.17781 0.85125 1.00000
  V4 V 0.71895 0.24867 0.49785 1.00000
  V5 V 0.77804 0.82363 0.34908 1.00000
  V6 V 0.27588 0.82219 0.35125 1.00000
  V7 V 0.27804 0.67637 0.65092 1.00000
  V8 V 0.72412 0.32219 0.14875 1.00000
  V9 V 0.77588 0.67781 0.64875 1.00000
  V10 V 0.78105 0.75133 0.99785 1.00000
  V11 V 0.28105 0.74867 0.00215 1.00000
  V12 V 0.72196 0.17637 0.84908 1.00000
  P1 P 0.69970 0.36455 0.68975 1.00000
  P2 P 0.19867 0.63670 0.18855 1.00000
  P3 P 0.80133 0.13670 0.31145 1.00000
  P4 P 0.29088 0.93786 0.53671 1.00000
  P5 P 0.20727 0.56072 0.46299 1.00000
  P6 P 0.80030 0.63545 0.18975 1.00000
  P7 P 0.19970 0.13545 0.31025 1.00000
  P8 P 0.70727 0.93928 0.53701 1.00000
  P9 P 0.30030 0.86455 0.81025 1.00000
  P10 P 0.69867 0.86330 0.81145 1.00000
  P11 P 0.30133 0.36330 0.68855 1.00000
  P12 P 0.70912 0.43786 0.96329 1.00000
  P13 P 0.79088 0.56214 0.46329 1.00000
  P14 P 0.20912 0.06214 0.03671 1.00000
  P15 P 0.79273 0.06072 0.03701 1.00000
  P16 P 0.29273 0.43928 0.96299 1.00000
  Pb1 Pb 0.49392 0.43219 0.31959 1.00000
  Pb2 Pb 0.99392 0.06781 0.68041 1.00000
  Pb3 Pb 0.00608 0.56781 0.81959 1.00000
  Pb4 Pb 0.50608 0.93219 0.18041 1.00000
  O1 O 0.20975 0.25438 0.73633 1.00000
  O2 O 0.71306 0.11212 0.96065 1.00000
  O3 O 0.21427 0.75264 0.76207 1.00000
  O4 O 0.75470 0.35680 0.88916 1.00000
  O5 O 0.49929 0.72926 0.01921 1.00000
  O6 O 0.75405 0.86149 0.61242 1.00000
  O7 O 0.73923 0.91988 0.05749 1.00000
  O8 O 0.73399 0.42290 0.44159 1.00000
  O9 O 0.28647 0.11228 0.95906 1.00000
  O10 O 0.00071 0.27074 0.51921 1.00000
  O11 O 0.50071 0.22926 0.48079 1.00000
  O12 O 0.23399 0.07710 0.55841 1.00000
  O13 O 0.49928 0.93606 0.52420 1.00000
  O14 O 0.20169 0.16135 0.39843 1.00000
  O15 O 0.76077 0.08012 0.55749 1.00000
  O16 O 0.71865 0.50228 0.21017 1.00000
  O17 O 0.50105 0.33002 0.14232 1.00000
  O18 O 0.79025 0.75438 0.76367 1.00000
  O19 O 0.00017 0.62710 0.22196 1.00000
  O20 O 0.30797 0.33500 0.60061 1.00000
  O21 O 0.78573 0.25264 0.73793 1.00000
  O22 O 0.74530 0.64320 0.38916 1.00000
  O23 O 0.26077 0.41988 0.44251 1.00000
  O24 O 0.71427 0.74736 0.23793 1.00000
  O25 O 0.80797 0.16500 0.39939 1.00000
  O26 O 0.77987 0.99828 0.79336 1.00000
  O27 O 0.99928 0.56394 0.47580 1.00000
  O28 O 0.49992 0.67025 0.66517 1.00000
  O29 O 0.70169 0.33865 0.60157 1.00000
  O30 O 0.76601 0.57710 0.94159 1.00000
  O31 O 0.28573 0.24736 0.26207 1.00000
  O32 O 0.99929 0.77074 0.98079 1.00000
  O33 O 0.26601 0.92290 0.05841 1.00000
  O34 O 0.25470 0.14320 0.11084 1.00000
  O35 O 0.00105 0.16998 0.85768 1.00000
  O36 O 0.29831 0.83865 0.89843 1.00000
  O37 O 0.78135 0.49772 0.71017 1.00000
  O38 O 0.24595 0.36149 0.88758 1.00000
  O39 O 0.27987 0.50172 0.20664 1.00000
  O40 O 0.78694 0.88788 0.46065 1.00000
  O41 O 0.21865 0.99772 0.78983 1.00000
  O42 O 0.29025 0.74562 0.23633 1.00000
  O43 O 0.23923 0.58012 0.94251 1.00000
  O44 O 0.99895 0.66998 0.64232 1.00000
  O45 O 0.69203 0.83500 0.89939 1.00000
  O46 O 0.49895 0.83002 0.35768 1.00000
  O47 O 0.00072 0.06394 0.02420 1.00000
  O48 O 0.00008 0.32975 0.16517 1.00000
  O49 O 0.21353 0.88772 0.45906 1.00000
  O50 O 0.19203 0.66500 0.10061 1.00000
  O51 O 0.70975 0.24562 0.26367 1.00000
  O52 O 0.79831 0.66135 0.10157 1.00000
  O53 O 0.74595 0.13851 0.11242 1.00000
  O54 O 0.28135 0.00228 0.28983 1.00000
  O55 O 0.99992 0.82975 0.33483 1.00000
  O56 O 0.25405 0.63851 0.38758 1.00000
  O57 O 0.72013 0.00172 0.29336 1.00000
  O58 O 0.78647 0.38772 0.04094 1.00000
  O59 O 0.50008 0.17025 0.83483 1.00000
  O60 O 0.71353 0.61228 0.54094 1.00000
  O61 O 0.50072 0.43606 0.97580 1.00000
  O62 O 0.50017 0.87290 0.77804 1.00000
  O63 O 0.99983 0.12710 0.27804 1.00000
  O64 O 0.22013 0.49828 0.70664 1.00000
  O65 O 0.21306 0.38788 0.03935 1.00000
  O66 O 0.24530 0.85680 0.61084 1.00000
  O67 O 0.28694 0.61212 0.53935 1.00000
  O68 O 0.49983 0.37290 0.72196 1.00000
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