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AcNiBO4

Alexandria ALEX

Alex-ID: agm005062002 · Space group: Imma (#74)

Basic Information

Formula
AcNiBO4
Alex-ID
agm005062002
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
178.35
ų
Cell a
5.2502
Å
Cell b
6.4070
Å
Cell c
6.4070
Å
α angle
85.37
°
β angle
65.81
°
γ angle
65.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNiBO4
Ac
2.00 · 14.3%
Ni
2.00 · 14.3%
B
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.5338
eV/atom
Formation energy
-2.2431
eV/atom
Corrected total energy
-104.2089
eV
Raw total energy
-94.2626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0468
eV
DOS at Fermi level
2.9193
Total magnetisation
4.0276
μB

Additional Information

Prototype ID

ABCD4_548_spg74

Decomposition

NiO AcBO3

Computed at

2022-07-15 08:00:59.607525

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: agm005062002).

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 agm005062002
data_agm005062002
_cell_length_a     5.25021
_cell_length_b     6.40696
_cell_length_c     6.40696
_cell_angle_alpha  85.37115
_cell_angle_beta   65.81233
_cell_angle_gamma  65.81233
_cell_volume       178.34990
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  B1 B 0.59535 0.65465 0.15465 1.00000
  B2 B 0.40465 0.34535 0.84535 1.00000
  O1 O 0.69032 0.70545 0.91390 1.00000
  O2 O 0.30968 0.58610 0.79455 1.00000
  O3 O 0.69032 0.41390 0.20545 1.00000
  O4 O 0.30968 0.29455 0.08610 1.00000
  O5 O 0.24379 0.77228 0.27228 1.00000
  O6 O 0.71164 0.77228 0.27228 1.00000
  O7 O 0.28836 0.22772 0.72772 1.00000
  O8 O 0.75621 0.22772 0.72772 1.00000
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