BaV2(NiO4)2
Alexandria ALEXAlex-ID: agm010750165 · Space group: I4_1/acd (#142)
Basic Information
Formula
BaV2(NiO4)2
Alex-ID
agm010750165
Elements
4
Sites
52
Space group
I4_1/acd (#142)
Crystal system
tetragonal
Volume
665.78
ų
Cell a
9.8209
Å
Cell b
9.8209
Å
Cell c
9.8209
Å
α angle
100.76
°
β angle
100.76
°
γ angle
128.79
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BaV2(NiO4)2
Ba
4.00 · 7.7%
V
8.00 · 15.4%
Ni
8.00 · 15.4%
O
32.00 · 61.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.1803
eV/atom
Corrected total energy
-398.9498
eV
Raw total energy
-345.7085
eV
Electronic Structure
Indirect band gap
2.8913
eV
Direct band gap
2.9431
eV
DOS at Fermi level
0.0000
Total magnetisation
15.9996
μB
Additional Information
Prototype ID
AB2C2D8_9_spg122
Decomposition
BaV2(NiO4)2
Computed at
2025-01-06 20:29:15
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: agm010750165).
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 agm010750165
data_agm010750165
_cell_length_a 9.82089
_cell_length_b 9.82089
_cell_length_c 9.82089
_cell_angle_alpha 100.76280
_cell_angle_beta 100.76280
_cell_angle_gamma 128.79332
_cell_volume 665.78326
_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 0.75000 0.25000 0.50000 1.00000
Ba2 Ba 0.25000 0.75000 0.50000 1.00000
Ba3 Ba 0.50000 0.50000 0.00000 1.00000
Ba4 Ba 0.00000 0.00000 0.00000 1.00000
V1 V 0.37500 0.20536 0.33036 1.00000
V2 V 0.87500 0.54464 0.16964 1.00000
V3 V 0.37500 0.70536 0.83036 1.00000
V4 V 0.87500 0.04464 0.66964 1.00000
V5 V 0.95536 0.62500 0.83036 1.00000
V6 V 0.29464 0.12500 0.66964 1.00000
V7 V 0.45536 0.62500 0.33036 1.00000
V8 V 0.79464 0.12500 0.16964 1.00000
Ni1 Ni 0.16888 0.33112 0.50000 1.00000
Ni2 Ni 0.66888 0.16888 0.83776 1.00000
Ni3 Ni 0.41888 0.08112 0.00000 1.00000
Ni4 Ni 0.91888 0.91888 0.33776 1.00000
Ni5 Ni 0.83112 0.66888 0.50000 1.00000
Ni6 Ni 0.33112 0.83112 0.16224 1.00000
Ni7 Ni 0.08112 0.41888 0.00000 1.00000
Ni8 Ni 0.58112 0.58112 0.66224 1.00000
O1 O 0.34938 0.33297 0.66449 1.00000
O2 O 0.84938 0.18489 0.01641 1.00000
O3 O 0.58152 0.06511 0.16449 1.00000
O4 O 0.08152 0.91703 0.51641 1.00000
O5 O 0.66848 0.68489 0.33551 1.00000
O6 O 0.16848 0.83297 0.98359 1.00000
O7 O 0.90062 0.41703 0.83551 1.00000
O8 O 0.40062 0.56511 0.48359 1.00000
O9 O 0.31511 0.65062 0.98359 1.00000
O10 O 0.16703 0.15062 0.33551 1.00000
O11 O 0.58297 0.41848 0.48359 1.00000
O12 O 0.43489 0.91848 0.83551 1.00000
O13 O 0.66703 0.33152 0.01641 1.00000
O14 O 0.81511 0.83152 0.66449 1.00000
O15 O 0.93489 0.09938 0.51641 1.00000
O16 O 0.08297 0.59938 0.16449 1.00000
O17 O 0.27997 0.11458 0.84076 1.00000
O18 O 0.77997 0.93921 0.16539 1.00000
O19 O 0.97618 0.31079 0.34076 1.00000
O20 O 0.47618 0.13542 0.66539 1.00000
O21 O 0.27382 0.43921 0.15924 1.00000
O22 O 0.77382 0.61458 0.83461 1.00000
O23 O 0.97003 0.63542 0.65924 1.00000
O24 O 0.47003 0.81079 0.33461 1.00000
O25 O 0.56079 0.72003 0.83461 1.00000
O26 O 0.38542 0.22003 0.15924 1.00000
O27 O 0.36458 0.02382 0.33461 1.00000
O28 O 0.18921 0.52382 0.65924 1.00000
O29 O 0.88542 0.72618 0.16539 1.00000
O30 O 0.06079 0.22618 0.84076 1.00000
O31 O 0.68921 0.02997 0.66539 1.00000
O32 O 0.86458 0.52997 0.34076 1.00000
