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GaNiBO4

Alexandria ALEX

Alex-ID: agm064789928 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
GaNiBO4
Alex-ID
agm064789928
Elements
4
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
261.28
ų
Cell a
4.4560
Å
Cell b
5.8721
Å
Cell c
9.9855
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaNiBO4
Ga
4.00 · 14.3%
Ni
4.00 · 14.3%
B
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-2.0958
eV/atom
Corrected total energy
-199.9756
eV
Raw total energy
-180.0830
eV

Electronic Structure

Indirect band gap
3.5559
eV
Direct band gap
3.5611
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCD4_116_spg19

Decomposition

NiB4O7 GaNi2BO5 Ga2NiO4

Computed at

2025-01-17 17:21:34

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: agm064789928).

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 agm064789928
data_agm064789928
_cell_length_a     4.45600
_cell_length_b     5.87213
_cell_length_c     9.98554
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       261.28410
_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
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.50000 0.00000 0.50000 1.00000
  Ga3 Ga 0.00000 0.50000 0.00000 1.00000
  Ga4 Ga 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.98912 0.25000 0.72609 1.00000
  Ni2 Ni 0.48912 0.75000 0.77391 1.00000
  Ni3 Ni 0.01088 0.75000 0.27391 1.00000
  Ni4 Ni 0.51088 0.25000 0.22609 1.00000
  B1 B 0.58392 0.75000 0.09152 1.00000
  B2 B 0.41608 0.25000 0.90848 1.00000
  B3 B 0.91608 0.75000 0.59152 1.00000
  B4 B 0.08392 0.25000 0.40848 1.00000
  O1 O 0.27316 0.04345 0.84593 1.00000
  O2 O 0.77316 0.95655 0.65407 1.00000
  O3 O 0.72684 0.54345 0.15407 1.00000
  O4 O 0.22684 0.45655 0.34593 1.00000
  O5 O 0.77316 0.54345 0.65407 1.00000
  O6 O 0.72684 0.95655 0.15407 1.00000
  O7 O 0.27316 0.45655 0.84593 1.00000
  O8 O 0.22684 0.04345 0.34593 1.00000
  O9 O 0.75974 0.25000 0.41172 1.00000
  O10 O 0.25974 0.75000 0.08828 1.00000
  O11 O 0.24026 0.75000 0.58828 1.00000
  O12 O 0.74026 0.25000 0.91172 1.00000
  O13 O 0.26695 0.25000 0.05228 1.00000
  O14 O 0.76695 0.75000 0.44772 1.00000
  O15 O 0.73305 0.75000 0.94772 1.00000
  O16 O 0.23305 0.25000 0.55228 1.00000
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