Li2FeBO4

Alexandria ALEX

Alex-ID: agm005252557 · Space group: Pca2_1 (#29)

Alexandria Database API

Basic Information

Formula

Li2FeBO4

Alex-ID

agm005252557

Elements

Sites

Space group

Pca2_1 (#29)

Crystal system

orthorhombic

Volume

599.99

Å³

Cell a

4.7852

Cell b

8.8531

Cell c

14.1628

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li2FeBO4

16.00 · 25.0%

8.00 · 12.5%

32.00 · 50.0%

Energy & Stability

Energy above hull

0.0910

eV/atom

Formation energy

-2.3071

eV/atom

Corrected total energy

-458.0613

Raw total energy

-413.7240

Electronic Structure

Indirect band gap

2.1619

Direct band gap

2.1670

DOS at Fermi level

0.0000

Total magnetisation

39.9418

μB

Additional Information

Prototype ID

ABC2D4_1500_spg29

Decomposition

Li3Fe(BO3)2 LiFeO2

Computed at

2024-10-18 08:20:22

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: agm005252557).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005252557
data_agm005252557
_cell_length_a     4.78519
_cell_length_b     8.85311
_cell_length_c     14.16284
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       599.99147
_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 0.03173 0.99933 0.55428 1.00000
  Li2 Li 0.53060 0.99560 0.93396 1.00000
  Li3 Li 0.93783 0.23408 0.23518 1.00000
  Li4 Li 0.45829 0.22262 0.32749 1.00000
  Li5 Li 0.93783 0.26592 0.73518 1.00000
  Li6 Li 0.45829 0.27738 0.82749 1.00000
  Li7 Li 0.53060 0.50440 0.43396 1.00000
  Li8 Li 0.03173 0.50067 0.05428 1.00000
  Li9 Li 0.46940 0.49560 0.93396 1.00000
  Li10 Li 0.96827 0.49933 0.55428 1.00000
  Li11 Li 0.54171 0.72262 0.32749 1.00000
  Li12 Li 0.06217 0.73408 0.23518 1.00000
  Li13 Li 0.54171 0.77738 0.82749 1.00000
  Li14 Li 0.06217 0.76592 0.73518 1.00000
  Li15 Li 0.46940 0.00440 0.43396 1.00000
  Li16 Li 0.96827 0.00067 0.05428 1.00000
  Fe1 Fe 0.51741 0.01745 0.69767 1.00000
  Fe2 Fe 0.48211 0.23044 0.05587 1.00000
  Fe3 Fe 0.48211 0.26956 0.55587 1.00000
  Fe4 Fe 0.51741 0.48255 0.19767 1.00000
  Fe5 Fe 0.48259 0.51745 0.69767 1.00000
  Fe6 Fe 0.51789 0.73044 0.05587 1.00000
  Fe7 Fe 0.51789 0.76956 0.55587 1.00000
  Fe8 Fe 0.48259 0.98255 0.19767 1.00000
  B1 B 0.02636 0.00547 0.81311 1.00000
  B2 B 0.98556 0.24251 0.42238 1.00000
  B3 B 0.98556 0.25749 0.92238 1.00000
  B4 B 0.02636 0.49453 0.31311 1.00000
  B5 B 0.97364 0.50547 0.81311 1.00000
  B6 B 0.01444 0.74251 0.42238 1.00000
  B7 B 0.01444 0.75749 0.92238 1.00000
  B8 B 0.97364 0.99453 0.31311 1.00000
  O1 O 0.27915 0.01445 0.31179 1.00000
  O2 O 0.88088 0.00256 0.21105 1.00000
  O3 O 0.83133 0.12184 0.36729 1.00000
  O4 O 0.36988 0.01797 0.06922 1.00000
  O5 O 0.12364 0.15442 0.85075 1.00000
  O6 O 0.54274 0.23883 0.68888 1.00000
  O7 O 0.20558 0.17192 0.48234 1.00000
  O8 O 0.78847 0.17272 0.98034 1.00000
  O9 O 0.20558 0.32808 0.98234 1.00000
  O10 O 0.78847 0.32728 0.48034 1.00000
  O11 O 0.12364 0.34558 0.35075 1.00000
  O12 O 0.54274 0.26117 0.18888 1.00000
  O13 O 0.36988 0.48203 0.56922 1.00000
  O14 O 0.83133 0.37816 0.86729 1.00000
  O15 O 0.27915 0.48555 0.81179 1.00000
  O16 O 0.88088 0.49744 0.71105 1.00000
  O17 O 0.11912 0.50256 0.21105 1.00000
  O18 O 0.72085 0.51445 0.31179 1.00000
  O19 O 0.16867 0.62184 0.36729 1.00000
  O20 O 0.63012 0.51797 0.06922 1.00000
  O21 O 0.45726 0.73883 0.68888 1.00000
  O22 O 0.87636 0.65442 0.85075 1.00000
  O23 O 0.21153 0.67272 0.98034 1.00000
  O24 O 0.79442 0.67192 0.48234 1.00000
  O25 O 0.21153 0.82728 0.48034 1.00000
  O26 O 0.79442 0.82808 0.98234 1.00000
  O27 O 0.45726 0.76117 0.18888 1.00000
  O28 O 0.87636 0.84558 0.35075 1.00000
  O29 O 0.63012 0.98203 0.56922 1.00000
  O30 O 0.16867 0.87816 0.86729 1.00000
  O31 O 0.11912 0.99744 0.71105 1.00000
  O32 O 0.72085 0.98555 0.81179 1.00000

Get direct link