Mn3Ga12FeSi4(BO9)4

Alexandria ALEX

Alex-ID: agm010284448 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula

Mn3Ga12FeSi4(BO9)4

Alex-ID

agm010284448

Elements

Sites

Space group

Pm (#6)

Crystal system

monoclinic

Volume

745.97

Å³

Cell a

10.7411

Cell b

6.0406

Cell c

11.4972

α angle

90.00

β angle

90.23

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn3Ga12FeSi4(BO9)4

3.00 · 5.0%

12.00 · 20.0%

1.00 · 1.7%

4.00 · 6.7%

36.00 · 60.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.5471

eV/atom

Corrected total energy

-452.0150

Raw total energy

-418.9570

Electronic Structure

Indirect band gap

2.4424

Direct band gap

2.5271

DOS at Fermi level

0.0000

Total magnetisation

18.9674

μB

Additional Information

Prototype ID

AB3C4D4E12F36_0_spg6

Decomposition

Mn3Ga12FeSi4(BO9)4

Computed at

2025-01-30 20:38:47

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: agm010284448).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010284448
data_agm010284448
_cell_length_a     10.74107
_cell_length_b     6.04063
_cell_length_c     11.49723
_cell_angle_alpha  90.00000
_cell_angle_beta   90.22901
_cell_angle_gamma  90.00000
_cell_volume       745.96706
_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 0.09513 0.00000 0.78100 1.00000
  Mn2 Mn 0.59449 0.50000 0.71911 1.00000
  Mn3 Mn 0.90649 0.50000 0.22033 1.00000
  Ga1 Ga 0.49810 0.75045 0.49905 1.00000
  Ga2 Ga 0.00120 0.24987 0.00119 1.00000
  Ga3 Ga 0.49810 0.24955 0.49905 1.00000
  Ga4 Ga 0.00120 0.75013 0.00119 1.00000
  Ga5 Ga 0.27056 0.00000 0.05486 1.00000
  Ga6 Ga 0.23007 0.00000 0.55131 1.00000
  Ga7 Ga 0.73122 0.50000 0.94775 1.00000
  Ga8 Ga 0.76794 0.50000 0.44710 1.00000
  Ga9 Ga 0.99894 0.75009 0.50093 1.00000
  Ga10 Ga 0.50029 0.24966 0.99912 1.00000
  Ga11 Ga 0.99894 0.24991 0.50093 1.00000
  Ga12 Ga 0.50029 0.75034 0.99912 1.00000
  Fe1 Fe 0.41154 0.00000 0.27980 1.00000
  Si1 Si 0.06778 0.00000 0.23812 1.00000
  Si2 Si 0.43531 0.00000 0.73582 1.00000
  Si3 Si 0.93550 0.50000 0.76421 1.00000
  Si4 Si 0.56281 0.50000 0.26184 1.00000
  B1 B 0.24791 0.50000 0.50296 1.00000
  B2 B 0.25170 0.50000 0.00273 1.00000
  B3 B 0.74961 0.00000 0.49641 1.00000
  B4 B 0.74989 0.00000 0.99768 1.00000
  O1 O 0.94892 0.50000 0.40269 1.00000
  O2 O 0.55010 0.50000 0.90141 1.00000
  O3 O 0.04881 0.00000 0.59886 1.00000
  O4 O 0.45127 0.00000 0.09782 1.00000
  O5 O 0.31716 0.69803 0.00018 1.00000
  O6 O 0.18210 0.30246 0.50160 1.00000
  O7 O 0.68401 0.19777 0.99930 1.00000
  O8 O 0.81545 0.80223 0.49921 1.00000
  O9 O 0.68401 0.80223 0.99930 1.00000
  O10 O 0.81545 0.19777 0.49921 1.00000
  O11 O 0.31716 0.30197 0.00018 1.00000
  O12 O 0.18210 0.69754 0.50160 1.00000
  O13 O 0.22235 0.00000 0.21457 1.00000
  O14 O 0.28108 0.00000 0.71130 1.00000
  O15 O 0.78137 0.50000 0.78821 1.00000
  O16 O 0.71680 0.50000 0.28762 1.00000
  O17 O 0.38207 0.00000 0.47051 1.00000
  O18 O 0.11783 0.00000 0.97330 1.00000
  O19 O 0.61503 0.50000 0.52587 1.00000
  O20 O 0.88399 0.50000 0.02883 1.00000
  O21 O 0.03123 0.00000 0.37736 1.00000
  O22 O 0.47045 0.00000 0.87547 1.00000
  O23 O 0.96895 0.50000 0.62440 1.00000
  O24 O 0.53041 0.50000 0.12212 1.00000
  O25 O 0.37459 0.50000 0.50588 1.00000
  O26 O 0.12502 0.50000 0.00763 1.00000
  O27 O 0.62297 0.00000 0.49068 1.00000
  O28 O 0.87661 0.00000 0.99460 1.00000
  O29 O 0.50346 0.72030 0.32485 1.00000
  O30 O 0.99297 0.27919 0.82797 1.00000
  O31 O 0.49246 0.22039 0.67184 1.00000
  O32 O 0.00997 0.77918 0.17419 1.00000
  O33 O 0.49246 0.77961 0.67184 1.00000
  O34 O 0.00997 0.22082 0.17419 1.00000
  O35 O 0.50346 0.27970 0.32485 1.00000
  O36 O 0.99297 0.72081 0.82797 1.00000

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