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Li3BeCr3O8

Alexandria ALEX

Alex-ID: agm004683090 · Space group: C2/m (#12)

Basic Information

Formula
Li3BeCr3O8
Alex-ID
agm004683090
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.07
ų
Cell a
5.7496
Å
Cell b
5.7332
Å
Cell c
5.8549
Å
α angle
119.12
°
β angle
90.00
°
γ angle
120.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3BeCr3O8
Li
3.00 · 20.0%
Be
1.00 · 6.7%
Cr
3.00 · 20.0%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1569
eV/atom
Formation energy
-2.2360
eV/atom
Corrected total energy
-111.5434
eV
Raw total energy
-99.8861
eV

Electronic Structure

Indirect band gap
0.4882
eV
Direct band gap
0.5392
eV
DOS at Fermi level
-0.0185
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

AB3C3D8_27_spg12

Decomposition

LiCrO2 BeCr2O4 Li2CrO4 BeO

Computed at

2022-07-02 19:24:51.067065

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: agm004683090).

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 agm004683090
data_agm004683090
_cell_length_a     5.74961
_cell_length_b     5.73317
_cell_length_c     5.85493
_cell_angle_alpha  119.11506
_cell_angle_beta   90.00000
_cell_angle_gamma  120.09486
_cell_volume       138.07435
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Be1 Be 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.50000 0.00000 0.50000 1.00000
  Cr2 Cr 0.50000 0.50000 0.50000 1.00000
  Cr3 Cr 0.00000 0.50000 0.50000 1.00000
  O1 O 0.25549 0.51098 0.26810 1.00000
  O2 O 0.74451 0.48902 0.73190 1.00000
  O3 O 0.75407 0.50815 0.28213 1.00000
  O4 O 0.24593 0.49185 0.71787 1.00000
  O5 O 0.78481 0.03199 0.29909 1.00000
  O6 O 0.21519 0.96801 0.70091 1.00000
  O7 O 0.24718 0.03199 0.29909 1.00000
  O8 O 0.75282 0.96801 0.70091 1.00000
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