Li4Mg3Fe(BO3)4

Alexandria ALEX

Alex-ID: agm010978686 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li4Mg3Fe(BO3)4

Alex-ID

agm010978686

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

236.88

Å³

Cell a

5.1757

Cell b

5.1905

Cell c

10.1540

α angle

90.69

β angle

90.64

γ angle

119.70

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li4Mg3Fe(BO3)4

4.00 · 16.7%

3.00 · 12.5%

1.00 · 4.2%

4.00 · 16.7%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0010

eV/atom

Formation energy

-2.7508

eV/atom

Corrected total energy

-173.1281

Raw total energy

-161.9676

Electronic Structure

Indirect band gap

3.8515

Direct band gap

3.8537

DOS at Fermi level

0.0000

Total magnetisation

4.0004

μB

Additional Information

Prototype ID

AB3C4D4E12_1_spg1

Decomposition

Li2MgFe(BO3)2 Li8Mg7Fe(BO3)8

Computed at

2024-04-13 19:46:19

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: agm010978686).

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 agm010978686
data_agm010978686
_cell_length_a     5.17568
_cell_length_b     5.19049
_cell_length_c     10.15399
_cell_angle_alpha  90.69352
_cell_angle_beta   90.63900
_cell_angle_gamma  119.70184
_cell_volume       236.87758
_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 0.34551 0.32452 0.33290 1.00000
  Li2 Li 0.32660 0.34540 0.83801 1.00000
  Li3 Li 0.66727 0.65656 0.58379 1.00000
  Li4 Li 0.65430 0.66387 0.08632 1.00000
  Mg1 Mg 0.99251 0.32934 0.11757 1.00000
  Mg2 Mg 0.00360 0.67274 0.86951 1.00000
  Mg3 Mg 0.67339 0.00256 0.36703 1.00000
  Fe1 Fe 0.32330 0.99705 0.61757 1.00000
  B1 B 0.66257 0.00114 0.87527 1.00000
  B2 B 0.99332 0.33324 0.62369 1.00000
  B3 B 0.99973 0.66024 0.37049 1.00000
  B4 B 0.33359 0.99430 0.12315 1.00000
  O1 O 0.74831 0.07391 0.57647 1.00000
  O2 O 0.92719 0.26133 0.90958 1.00000
  O3 O 0.41212 0.01693 0.83469 1.00000
  O4 O 0.96710 0.57931 0.66099 1.00000
  O5 O 0.34066 0.26349 0.13542 1.00000
  O6 O 0.26948 0.35238 0.63649 1.00000
  O7 O 0.72770 0.64719 0.38347 1.00000
  O8 O 0.65028 0.72980 0.88555 1.00000
  O9 O 0.01659 0.41182 0.32837 1.00000
  O10 O 0.58798 0.97626 0.15769 1.00000
  O11 O 0.07583 0.74058 0.07905 1.00000
  O12 O 0.26048 0.92546 0.40312 1.00000

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