Mn5Fe3(BO4)4

Alexandria ALEX

Alex-ID: agm017000129 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Mn5Fe3(BO4)4

Alex-ID

agm017000129

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

296.43

Å³

Cell a

3.3084

Cell b

9.3857

Cell c

9.5684

α angle

90.21

β angle

93.90

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn5Fe3(BO4)4

5.00 · 17.9%

3.00 · 10.7%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0470

eV/atom

Formation energy

-2.2804

eV/atom

Corrected total energy

-241.1275

Raw total energy

-213.2876

Electronic Structure

Indirect band gap

0.6719

Direct band gap

0.6723

DOS at Fermi level

-0.3669

Total magnetisation

33.0448

μB

Additional Information

Prototype ID

A3B4C5D16_6_spg1

Decomposition

Mn2BO4 Mn(FeO2)2 Mn2B2O5 MnB4O7

Computed at

2024-10-23 03:18:13.411866

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: agm017000129).

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 agm017000129
data_agm017000129
_cell_length_a     3.30838
_cell_length_b     9.38575
_cell_length_c     9.56843
_cell_angle_alpha  90.21123
_cell_angle_beta   93.89514
_cell_angle_gamma  90.00468
_cell_volume       296.42634
_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
  Mn1 Mn 0.25665 0.68382 0.10000 1.00000
  Mn2 Mn 0.24836 0.06606 0.11765 1.00000
  Mn3 Mn 0.75468 0.56350 0.38287 1.00000
  Mn4 Mn 0.24546 0.43416 0.61938 1.00000
  Mn5 Mn 0.75479 0.93701 0.87834 1.00000
  Fe1 Fe 0.74931 0.18332 0.39889 1.00000
  Fe2 Fe 0.25223 0.81584 0.59992 1.00000
  Fe3 Fe 0.74691 0.31664 0.90057 1.00000
  B1 B 0.27394 0.36853 0.16653 1.00000
  B2 B 0.72547 0.86970 0.33672 1.00000
  B3 B 0.27315 0.13151 0.66353 1.00000
  B4 B 0.72693 0.63107 0.83319 1.00000
  O1 O 0.21876 0.88935 0.01071 1.00000
  O2 O 0.26548 0.36825 0.02472 1.00000
  O3 O 0.24161 0.24068 0.24016 1.00000
  O4 O 0.30797 0.49751 0.24147 1.00000
  O5 O 0.69418 0.99839 0.26268 1.00000
  O6 O 0.75389 0.74054 0.26284 1.00000
  O7 O 0.73389 0.86841 0.47838 1.00000
  O8 O 0.77851 0.38676 0.48797 1.00000
  O9 O 0.22182 0.61130 0.51412 1.00000
  O10 O 0.26765 0.13362 0.52174 1.00000
  O11 O 0.23971 0.25890 0.73875 1.00000
  O12 O 0.30552 0.00159 0.73600 1.00000
  O13 O 0.69180 0.50047 0.76131 1.00000
  O14 O 0.75846 0.75857 0.75974 1.00000
  O15 O 0.73715 0.63159 0.97526 1.00000
  O16 O 0.77570 0.11292 0.98657 1.00000

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