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BaVNi(P2O7)2

Alexandria ALEX

Alex-ID: agm011016986 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
BaVNi(P2O7)2
Alex-ID
agm011016986
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
287.81
ų
Cell a
4.8920
Å
Cell b
7.0532
Å
Cell c
8.6621
Å
α angle
96.51
°
β angle
93.43
°
γ angle
75.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaVNi(P2O7)2
Ba
1.00 · 4.8%
V
1.00 · 4.8%
Ni
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
-2.6172
eV/atom
Corrected total energy
-162.8406
eV
Raw total energy
-149.1625
eV

Electronic Structure

Indirect band gap
1.6944
eV
Direct band gap
1.7156
eV
DOS at Fermi level
0.0000
Total magnetisation
2.9517
μB

Additional Information

Prototype ID

ABCD4E14_1_spg1

Decomposition

BaV(PO4)2 Ni(PO3)2

Computed at

2024-04-14 11:54:36

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: agm011016986).

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 agm011016986
data_agm011016986
_cell_length_a     4.89198
_cell_length_b     7.05319
_cell_length_c     8.66209
_cell_angle_alpha  96.51016
_cell_angle_beta   93.43332
_cell_angle_gamma  75.87803
_cell_volume       287.81460
_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
  Ba1 Ba 0.81287 0.76161 0.96995 1.00000
  V1 V 0.81765 0.74856 0.49371 1.00000
  Ni1 Ni 0.23609 0.22879 0.01837 1.00000
  P1 P 0.66373 0.44951 0.21705 1.00000
  P2 P 0.73731 0.15980 0.74886 1.00000
  P3 P 0.26874 0.85419 0.26408 1.00000
  P4 P 0.41361 0.55271 0.68259 1.00000
  O1 O 0.98453 0.81808 0.30771 1.00000
  O2 O 0.83561 0.97888 0.62588 1.00000
  O3 O 0.90886 0.43213 0.11134 1.00000
  O4 O 0.75033 0.50929 0.38711 1.00000
  O5 O 0.65285 0.66039 0.67024 1.00000
  O6 O 0.44995 0.89756 0.40665 1.00000
  O7 O 0.43899 0.65049 0.16860 1.00000
  O8 O 0.54405 0.32039 0.64433 1.00000
  O9 O 0.55775 0.10473 0.86747 1.00000
  O10 O 0.51350 0.28621 0.19402 1.00000
  O11 O 0.31569 0.59576 0.84818 1.00000
  O12 O 0.18915 0.60273 0.55366 1.00000
  O13 O 0.21455 0.98783 0.13336 1.00000
  O14 O 0.98579 0.23356 0.82006 1.00000
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