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MnFe3(B2O5)2

Alexandria ALEX

Alex-ID: agm020650433 · Space group: P1 (#1)

Basic Information

Formula
MnFe3(B2O5)2
Alex-ID
agm020650433
Elements
4
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
187.15
ų
Cell a
3.2262
Å
Cell b
6.3469
Å
Cell c
9.4830
Å
α angle
105.33
°
β angle
91.13
°
γ angle
91.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnFe3(B2O5)2
Mn
1.00 · 5.6%
Fe
3.00 · 16.7%
B
4.00 · 22.2%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1882
eV/atom
Formation energy
-2.2255
eV/atom
Corrected total energy
-150.9087
eV
Raw total energy
-134.0060
eV

Electronic Structure

Indirect band gap
2.0401
eV
Direct band gap
2.1654
eV
DOS at Fermi level
0.0000
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB3C4D10_23_spg1

Decomposition

Fe2B2O5 Mn2B2O5

Computed at

2024-07-20 10:40:16.772346

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: agm020650433).

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
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm020650433
data_agm020650433
_cell_length_a     3.22622
_cell_length_b     6.34686
_cell_length_c     9.48303
_cell_angle_alpha  105.33462
_cell_angle_beta   91.13134
_cell_angle_gamma  91.26214
_cell_volume       187.15349
_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 0.25545 0.79219 0.63799 1.00000
  Fe1 Fe 0.76722 0.63413 0.89899 1.00000
  Fe2 Fe 0.23892 0.36846 0.10099 1.00000
  Fe3 Fe 0.74159 0.20862 0.35905 1.00000
  B1 B 0.31201 0.32368 0.64854 1.00000
  B2 B 0.67941 0.67587 0.35143 1.00000
  B3 B 0.67670 0.12447 0.82912 1.00000
  B4 B 0.33049 0.87583 0.17125 1.00000
  O1 O 0.27281 0.52607 0.74506 1.00000
  O2 O 0.72152 0.47331 0.25515 1.00000
  O3 O 0.22617 0.27958 0.50297 1.00000
  O4 O 0.74965 0.71811 0.49778 1.00000
  O5 O 0.46033 0.15026 0.70229 1.00000
  O6 O 0.54962 0.85354 0.29851 1.00000
  O7 O 0.78287 0.91166 0.81267 1.00000
  O8 O 0.23366 0.08837 0.18398 1.00000
  O9 O 0.75164 0.30050 0.94751 1.00000
  O10 O 0.24995 0.69536 0.05673 1.00000
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