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BaLiV2Ni3(HO5)2

Alexandria ALEX

Alex-ID: agm005276157 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
BaLiV2Ni3(HO5)2
Alex-ID
agm005276157
Elements
6
Sites
19
Space group
Cm (#8)
Crystal system
monoclinic
Volume
223.29
ų
Cell a
6.0361
Å
Cell b
6.0361
Å
Cell c
8.0897
Å
α angle
65.57
°
β angle
65.57
°
γ angle
59.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLiV2Ni3(HO5)2
Ba
1.00 · 5.3%
Li
1.00 · 5.3%
V
2.00 · 10.5%
Ni
3.00 · 15.8%
H
2.00 · 10.5%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.1102
eV/atom
Formation energy
-1.8684
eV/atom
Corrected total energy
-130.9871
eV
Raw total energy
-114.1082
eV

Electronic Structure

Indirect band gap
1.0812
eV
Direct band gap
1.1462
eV
DOS at Fermi level
-0.0073
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC2D2E3F10_13_spg8

Decomposition

Ni(HO)2 Ba5V3HO13 BaV2Ni3(HO5)2 Li3VO4 Ni

Computed at

2023-05-07 20:41:46.304336

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: agm005276157).

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 agm005276157
data_agm005276157
_cell_length_a     6.03612
_cell_length_b     6.03612
_cell_length_c     8.08968
_cell_angle_alpha  65.57056
_cell_angle_beta   65.57056
_cell_angle_gamma  59.49610
_cell_volume       223.28834
_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 0.04483 0.04483 0.51469 1.00000
  Li1 Li 0.86731 0.86731 0.31680 1.00000
  V1 V 0.41384 0.41384 0.25588 1.00000
  V2 V 0.59267 0.59267 0.75118 1.00000
  Ni1 Ni 0.01060 0.01060 0.99078 1.00000
  Ni2 Ni 0.49299 0.00846 0.00456 1.00000
  Ni3 Ni 0.00846 0.49299 0.00456 1.00000
  H1 H 0.70753 0.70753 0.27041 1.00000
  H2 H 0.26640 0.26640 0.71733 1.00000
  O1 O 0.25297 0.78390 0.18345 1.00000
  O2 O 0.78390 0.25297 0.18345 1.00000
  O3 O 0.73009 0.24098 0.82862 1.00000
  O4 O 0.24098 0.73009 0.82862 1.00000
  O5 O 0.27840 0.27840 0.16939 1.00000
  O6 O 0.72743 0.72743 0.82063 1.00000
  O7 O 0.66847 0.66847 0.50860 1.00000
  O8 O 0.30003 0.30003 0.49871 1.00000
  O9 O 0.78242 0.78242 0.13670 1.00000
  O10 O 0.22420 0.22420 0.85761 1.00000
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