Li2MgCr(BO3)2

Alexandria ALEX

Alex-ID: agm011126641 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Li2MgCr(BO3)2

Alex-ID

agm011126641

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

242.30

Å³

Cell a

5.1312

Cell b

5.8239

Cell c

9.1939

α angle

105.05

β angle

89.62

γ angle

113.28

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li2MgCr(BO3)2

4.00 · 16.7%

2.00 · 8.3%

4.00 · 16.7%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0354

eV/atom

Formation energy

-2.6462

eV/atom

Corrected total energy

-179.8074

Raw total energy

-167.3539

Electronic Structure

Indirect band gap

2.2595

Direct band gap

2.2688

DOS at Fermi level

0.0000

Total magnetisation

8.0000

μB

Additional Information

Prototype ID

ABC2D2E6_32_spg2

Decomposition

MgCr2O4 LiBO2 LiMgBO3 Cr

Computed at

2024-05-14 13:01:07.402448

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: agm011126641).

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 agm011126641
data_agm011126641
_cell_length_a     5.13119
_cell_length_b     5.82395
_cell_length_c     9.19394
_cell_angle_alpha  105.04743
_cell_angle_beta   89.61561
_cell_angle_gamma  113.27775
_cell_volume       242.30318
_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 0.26147 0.68447 0.19448 1.00000
  Li2 Li 0.73853 0.31553 0.80552 1.00000
  Li3 Li 0.75417 0.68549 0.69178 1.00000
  Li4 Li 0.24583 0.31451 0.30822 1.00000
  Mg1 Mg 0.72334 0.24362 0.11602 1.00000
  Mg2 Mg 0.27666 0.75638 0.88398 1.00000
  Cr1 Cr 0.79178 0.74657 0.37584 1.00000
  Cr2 Cr 0.20822 0.25343 0.62416 1.00000
  B1 B 0.76831 0.73904 0.03685 1.00000
  B2 B 0.23169 0.26096 0.96315 1.00000
  B3 B 0.26462 0.74347 0.54925 1.00000
  B4 B 0.73538 0.25653 0.45075 1.00000
  O1 O 0.55739 0.83623 0.06671 1.00000
  O2 O 0.44261 0.16377 0.93329 1.00000
  O3 O 0.06459 0.85407 0.58407 1.00000
  O4 O 0.93541 0.14593 0.41593 1.00000
  O5 O 0.34527 0.69803 0.40596 1.00000
  O6 O 0.65473 0.30197 0.59404 1.00000
  O7 O 0.87100 0.66081 0.14685 1.00000
  O8 O 0.12900 0.33919 0.85315 1.00000
  O9 O 0.35901 0.66441 0.66341 1.00000
  O10 O 0.64099 0.33559 0.33659 1.00000
  O11 O 0.13448 0.29166 0.10451 1.00000
  O12 O 0.86552 0.70834 0.89549 1.00000

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