Li3Cr(BO3)2

Alexandria ALEX

Alex-ID: agm003281978 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Li3Cr(BO3)2

Alex-ID

agm003281978

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

224.36

Å³

Cell a

5.2552

Cell b

5.8246

Cell c

7.4591

α angle

79.62

β angle

88.50

γ angle

87.68

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li3Cr(BO3)2

6.00 · 25.0%

2.00 · 8.3%

4.00 · 16.7%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0528

eV/atom

Formation energy

-2.5690

eV/atom

Corrected total energy

-178.5939

Raw total energy

-166.1404

Electronic Structure

Indirect band gap

2.6368

Direct band gap

2.6826

DOS at Fermi level

0.0000

Total magnetisation

5.9985

μB

Additional Information

Prototype ID

AB2C3D6_32_spg2

Decomposition

LiBO2 LiCrO2

Computed at

2022-01-16 01:01:04.135853

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: agm003281978).

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 agm003281978
data_agm003281978
_cell_length_a     5.25515
_cell_length_b     5.82456
_cell_length_c     7.45910
_cell_angle_alpha  79.62359
_cell_angle_beta   88.50451
_cell_angle_gamma  87.68183
_cell_volume       224.35640
_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 0.20194 0.83508 0.86600 1.00000
  Li2 Li 0.79806 0.16492 0.13400 1.00000
  Li3 Li 0.31898 0.01564 0.23253 1.00000
  Li4 Li 0.68102 0.98436 0.76747 1.00000
  Li5 Li 0.38637 0.75782 0.54676 1.00000
  Li6 Li 0.61363 0.24218 0.45324 1.00000
  Cr1 Cr 0.10453 0.53671 0.20311 1.00000
  Cr2 Cr 0.89547 0.46329 0.79689 1.00000
  B1 B 0.16341 0.18933 0.56604 1.00000
  B2 B 0.83659 0.81067 0.43396 1.00000
  B3 B 0.34371 0.36684 0.89581 1.00000
  B4 B 0.65629 0.63316 0.10419 1.00000
  O1 O 0.08350 0.77515 0.36411 1.00000
  O2 O 0.91650 0.22485 0.63589 1.00000
  O3 O 0.25857 0.53703 0.75374 1.00000
  O4 O 0.74143 0.46297 0.24626 1.00000
  O5 O 0.14132 0.28157 0.01999 1.00000
  O6 O 0.85868 0.71843 0.98001 1.00000
  O7 O 0.23974 0.28806 0.38926 1.00000
  O8 O 0.76026 0.71194 0.61074 1.00000
  O9 O 0.33826 0.04375 0.66674 1.00000
  O10 O 0.66174 0.95625 0.33326 1.00000
  O11 O 0.40894 0.70905 0.07868 1.00000
  O12 O 0.59106 0.29095 0.92132 1.00000

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