Li4AlNi3(BO3)4

Alexandria ALEX

Alex-ID: agm010978046 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li4AlNi3(BO3)4

Alex-ID

agm010978046

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

231.00

Å³

Cell a

5.0721

Cell b

5.9254

Cell c

7.7932

α angle

80.96

β angle

88.76

γ angle

87.13

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li4AlNi3(BO3)4

4.00 · 16.7%

1.00 · 4.2%

3.00 · 12.5%

4.00 · 16.7%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.1102

eV/atom

Formation energy

-2.2642

eV/atom

Corrected total energy

-169.3026

Raw total energy

-154.3831

Electronic Structure

Indirect band gap

0.8065

Direct band gap

1.0386

DOS at Fermi level

-0.0744

Total magnetisation

5.0000

μB

Additional Information

Prototype ID

AB3C4D4E12_7_spg1

Decomposition

Li2AlBO4 AlNi2BO5 NiO LiBO2 Ni

Computed at

2024-05-04 12:36:42.982110

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: agm010978046).

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 agm010978046
data_agm010978046
_cell_length_a     5.07210
_cell_length_b     5.92542
_cell_length_c     7.79324
_cell_angle_alpha  80.96093
_cell_angle_beta   88.75560
_cell_angle_gamma  87.12766
_cell_volume       230.99853
_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
  Li1 Li 0.90908 0.52101 0.14818 1.00000
  Li2 Li 0.42005 0.04465 0.64486 1.00000
  Li3 Li 0.59271 0.97188 0.33534 1.00000
  Li4 Li 0.08756 0.43537 0.84876 1.00000
  Al1 Al 0.39992 0.74790 0.99435 1.00000
  Ni1 Ni 0.90973 0.26334 0.49521 1.00000
  Ni2 Ni 0.09144 0.74799 0.51012 1.00000
  Ni3 Ni 0.59534 0.22924 0.00842 1.00000
  B1 B 0.10613 0.07505 0.17268 1.00000
  B2 B 0.39537 0.43393 0.32326 1.00000
  B3 B 0.59305 0.60175 0.67078 1.00000
  B4 B 0.90281 0.90262 0.83658 1.00000
  O1 O 0.99795 0.24260 0.05191 1.00000
  O2 O 0.98288 0.01447 0.33509 1.00000
  O3 O 0.35205 0.96804 0.14346 1.00000
  O4 O 0.52390 0.52488 0.16787 1.00000
  O5 O 0.51926 0.26868 0.44292 1.00000
  O6 O 0.13092 0.50164 0.34790 1.00000
  O7 O 0.85371 0.51622 0.65397 1.00000
  O8 O 0.48447 0.75887 0.53811 1.00000
  O9 O 0.45098 0.53673 0.82445 1.00000
  O10 O 0.63092 0.93928 0.86051 1.00000
  O11 O 0.02752 0.00417 0.68619 1.00000
  O12 O 0.04226 0.74969 0.95904 1.00000

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