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Mn3(BO2)7

Alexandria ALEX

Alex-ID: agm007984516 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
Mn3(BO2)7
Alex-ID
agm007984516
Elements
3
Sites
48
Space group
R3c (#161)
Crystal system
trigonal
Volume
464.46
ų
Cell a
8.7357
Å
Cell b
8.7357
Å
Cell c
8.7357
Å
α angle
59.35
°
β angle
59.35
°
γ angle
59.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3(BO2)7
Mn
6.00 · 12.5%
B
14.00 · 29.2%
O
28.00 · 58.3%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
-2.6355
eV/atom
Corrected total energy
-413.8347
eV
Raw total energy
-384.0855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
13.4465
Total magnetisation
28.0000
μB

Additional Information

Prototype ID

A3B7C14_0_spg161

Decomposition

Mn2O3 Mn2BO4 MnB4O7

Computed at

2024-10-03 00:06:24.771002

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: agm007984516).

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 agm007984516
data_agm007984516
_cell_length_a     8.73574
_cell_length_b     8.73574
_cell_length_c     8.73574
_cell_angle_alpha  59.35374
_cell_angle_beta   59.35374
_cell_angle_gamma  59.35374
_cell_volume       464.45992
_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 0.05430 0.44252 0.04797 1.00000
  Mn2 Mn 0.44252 0.04797 0.05430 1.00000
  Mn3 Mn 0.04797 0.05430 0.44252 1.00000
  Mn4 Mn 0.94252 0.55430 0.54797 1.00000
  Mn5 Mn 0.55430 0.54797 0.94252 1.00000
  Mn6 Mn 0.54797 0.94252 0.55430 1.00000
  B1 B 0.25658 0.25100 0.74429 1.00000
  B2 B 0.25100 0.74429 0.25658 1.00000
  B3 B 0.74429 0.25658 0.25100 1.00000
  B4 B 0.75100 0.75658 0.24429 1.00000
  B5 B 0.75658 0.24429 0.75100 1.00000
  B6 B 0.24429 0.75100 0.75658 1.00000
  B7 B 0.42888 0.42765 0.73323 1.00000
  B8 B 0.42765 0.73323 0.42888 1.00000
  B9 B 0.73323 0.42888 0.42765 1.00000
  B10 B 0.92765 0.92888 0.23323 1.00000
  B11 B 0.92888 0.23323 0.92765 1.00000
  B12 B 0.23323 0.92765 0.92888 1.00000
  B13 B 0.39608 0.39608 0.39608 1.00000
  B14 B 0.89608 0.89608 0.89608 1.00000
  O1 O 0.20371 0.20371 0.20371 1.00000
  O2 O 0.70371 0.70371 0.70371 1.00000
  O3 O 0.51434 0.51434 0.51434 1.00000
  O4 O 0.01434 0.01434 0.01434 1.00000
  O5 O 0.55365 0.39399 0.23588 1.00000
  O6 O 0.39399 0.23588 0.55365 1.00000
  O7 O 0.23588 0.55365 0.39399 1.00000
  O8 O 0.89399 0.05365 0.73588 1.00000
  O9 O 0.05365 0.73588 0.89399 1.00000
  O10 O 0.73588 0.89399 0.05365 1.00000
  O11 O 0.24880 0.80281 0.56573 1.00000
  O12 O 0.80281 0.56573 0.24880 1.00000
  O13 O 0.56573 0.24880 0.80281 1.00000
  O14 O 0.30281 0.74880 0.06573 1.00000
  O15 O 0.74880 0.06573 0.30281 1.00000
  O16 O 0.06573 0.30281 0.74880 1.00000
  O17 O 0.38161 0.56296 0.81549 1.00000
  O18 O 0.56296 0.81549 0.38161 1.00000
  O19 O 0.81549 0.38161 0.56296 1.00000
  O20 O 0.06296 0.88161 0.31549 1.00000
  O21 O 0.88161 0.31549 0.06296 1.00000
  O22 O 0.31549 0.06296 0.88161 1.00000
  O23 O 0.78447 0.25686 0.39580 1.00000
  O24 O 0.25686 0.39580 0.78447 1.00000
  O25 O 0.39580 0.78447 0.25686 1.00000
  O26 O 0.75686 0.28447 0.89580 1.00000
  O27 O 0.28447 0.89580 0.75686 1.00000
  O28 O 0.89580 0.75686 0.28447 1.00000
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