MnFe3(SiO4)2

Alexandria ALEX

Alex-ID: agm011663315 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

MnFe3(SiO4)2

Alex-ID

agm011663315

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

324.15

Å³

Cell a

10.6268

Cell b

4.9029

Cell c

7.8934

α angle

52.02

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MnFe3(SiO4)2

2.00 · 7.1%

6.00 · 21.4%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0062

eV/atom

Formation energy

-2.4549

eV/atom

Corrected total energy

-238.8771

Raw total energy

-207.8808

Electronic Structure

Indirect band gap

2.4612

Direct band gap

2.4624

DOS at Fermi level

0.0000

Total magnetisation

33.7962

μB

Additional Information

Prototype ID

AB2C3D8_819_spg14

Decomposition

Fe2SiO4 MnFeSiO4

Computed at

2024-09-13 12:49:49.789854

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: agm011663315).

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 agm011663315
data_agm011663315
_cell_length_a     10.62685
_cell_length_b     4.90293
_cell_length_c     7.89337
_cell_angle_alpha  52.01569
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       324.15140
_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 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Fe3 Fe 0.77985 0.76746 0.74667 1.00000
  Fe4 Fe 0.27985 0.23254 0.75333 1.00000
  Fe5 Fe 0.22015 0.23254 0.25333 1.00000
  Fe6 Fe 0.72015 0.76746 0.24667 1.00000
  Si1 Si 0.59798 0.32545 0.74483 1.00000
  Si2 Si 0.09798 0.67455 0.75517 1.00000
  Si3 Si 0.40202 0.67455 0.25517 1.00000
  Si4 Si 0.90202 0.32545 0.24483 1.00000
  O1 O 0.59356 0.99395 0.74197 1.00000
  O2 O 0.09356 0.00605 0.75803 1.00000
  O3 O 0.40644 0.00605 0.25803 1.00000
  O4 O 0.90644 0.99395 0.24197 1.00000
  O5 O 0.95405 0.53604 0.75456 1.00000
  O6 O 0.45405 0.46396 0.74544 1.00000
  O7 O 0.04595 0.46396 0.24544 1.00000
  O8 O 0.54595 0.53604 0.25456 1.00000
  O9 O 0.66526 0.24982 0.95933 1.00000
  O10 O 0.16526 0.75018 0.54067 1.00000
  O11 O 0.33278 0.32298 0.46504 1.00000
  O12 O 0.83278 0.67702 0.03496 1.00000
  O13 O 0.33474 0.75018 0.04067 1.00000
  O14 O 0.83474 0.24982 0.45933 1.00000
  O15 O 0.66722 0.67702 0.53496 1.00000
  O16 O 0.16722 0.32298 0.96504 1.00000

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