Li4CrCo3(BO3)4

Alexandria ALEX

Alex-ID: agm010977508 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li4CrCo3(BO3)4

Alex-ID

agm010977508

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

242.23

Å³

Cell a

5.1873

Cell b

5.2042

Cell c

10.6621

α angle

76.80

β angle

78.58

γ angle

60.32

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li4CrCo3(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

0.0575

eV/atom

Formation energy

-2.2984

eV/atom

Corrected total energy

-180.0189

Raw total energy

-163.9564

Electronic Structure

Indirect band gap

1.2023

Direct band gap

1.2023

DOS at Fermi level

-0.0019

Total magnetisation

5.0000

μB

Additional Information

Prototype ID

AB3C4D4E12_10_spg1

Decomposition

Cr2CoO4 LiBO2 LiCoBO3 Co

Computed at

2024-05-10 03:19:54.451712

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: agm010977508).

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 agm010977508
data_agm010977508
_cell_length_a     5.18734
_cell_length_b     5.20416
_cell_length_c     10.66209
_cell_angle_alpha  76.79672
_cell_angle_beta   78.57693
_cell_angle_gamma  60.32214
_cell_volume       242.23233
_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 0.39708 0.53974 0.84285 1.00000
  Li2 Li 0.10923 0.95662 0.66192 1.00000
  Li3 Li 0.90121 0.03897 0.33781 1.00000
  Li4 Li 0.59978 0.46333 0.15765 1.00000
  Cr1 Cr 0.71083 0.88726 0.87772 1.00000
  Co1 Co 0.78017 0.62245 0.61706 1.00000
  Co2 Co 0.22430 0.37111 0.38529 1.00000
  Co3 Co 0.27512 0.13343 0.11214 1.00000
  B1 B 0.05297 0.21241 0.86906 1.00000
  B2 B 0.44496 0.28470 0.63348 1.00000
  B3 B 0.55448 0.71270 0.37072 1.00000
  B4 B 0.94629 0.78818 0.12812 1.00000
  O1 O 0.79537 0.46877 0.83549 1.00000
  O2 O 0.27340 0.23793 0.91572 1.00000
  O3 O 0.10420 0.93649 0.85199 1.00000
  O4 O 0.69499 0.01064 0.67032 1.00000
  O5 O 0.42550 0.55037 0.64604 1.00000
  O6 O 0.20969 0.28260 0.58889 1.00000
  O7 O 0.79707 0.70900 0.41378 1.00000
  O8 O 0.57702 0.44819 0.35146 1.00000
  O9 O 0.30165 0.98346 0.34274 1.00000
  O10 O 0.92289 0.05251 0.14757 1.00000
  O11 O 0.70611 0.79236 0.08198 1.00000
  O12 O 0.19571 0.51679 0.16019 1.00000

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