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Ba4MnFe2Si3O14

Alexandria ALEX

Alex-ID: agm010843567 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ba4MnFe2Si3O14
Alex-ID
agm010843567
Elements
5
Sites
24
Space group
P1 (#1)
Crystal system
triclinic
Volume
390.73
ų
Cell a
5.5467
Å
Cell b
8.3450
Å
Cell c
8.4416
Å
α angle
89.75
°
β angle
89.94
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4MnFe2Si3O14
Ba
4.00 · 16.7%
Mn
1.00 · 4.2%
Fe
2.00 · 8.3%
Si
3.00 · 12.5%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.1410
eV/atom
Formation energy
-2.8352
eV/atom
Corrected total energy
-187.5158
eV
Raw total energy
-170.5368
eV

Electronic Structure

Indirect band gap
1.2642
eV
Direct band gap
1.2737
eV
DOS at Fermi level
-0.0062
Total magnetisation
8.9984
μB

Additional Information

Prototype ID

AB2C3D4E14_7_spg1

Decomposition

BaSiO3 Mn(FeO2)2 Ba2SiO4

Computed at

2024-07-24 15:43:14.647684

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: agm010843567).

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 agm010843567
data_agm010843567
_cell_length_a     5.54669
_cell_length_b     8.34498
_cell_length_c     8.44161
_cell_angle_alpha  89.74746
_cell_angle_beta   89.94251
_cell_angle_gamma  89.94814
_cell_volume       390.73264
_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
  Ba1 Ba 0.48295 0.66491 0.16841 1.00000
  Ba2 Ba 0.50335 0.83014 0.65587 1.00000
  Ba3 Ba 0.49292 0.33896 0.83321 1.00000
  Ba4 Ba 0.50280 0.16280 0.33472 1.00000
  Mn1 Mn 0.99340 0.49777 0.50178 1.00000
  Fe1 Fe 0.00321 0.00177 0.99670 1.00000
  Fe2 Fe 0.02952 0.86180 0.35901 1.00000
  Si1 Si 0.96093 0.63840 0.86801 1.00000
  Si2 Si 0.04368 0.13740 0.64237 1.00000
  Si3 Si 0.96179 0.36063 0.13139 1.00000
  O1 O 0.86193 0.50309 0.00358 1.00000
  O2 O 0.15454 0.01050 0.51137 1.00000
  O3 O 0.69887 0.86603 0.35763 1.00000
  O4 O 0.25202 0.64190 0.86438 1.00000
  O5 O 0.75119 0.13802 0.64850 1.00000
  O6 O 0.25285 0.35349 0.12909 1.00000
  O7 O 0.19503 0.67502 0.41976 1.00000
  O8 O 0.83348 0.81071 0.92654 1.00000
  O9 O 0.17380 0.30919 0.59752 1.00000
  O10 O 0.82875 0.19214 0.06689 1.00000
  O11 O 0.83070 0.40682 0.29944 1.00000
  O12 O 0.17322 0.07782 0.81340 1.00000
  O13 O 0.82305 0.58495 0.70422 1.00000
  O14 O 0.19604 0.93575 0.16621 1.00000
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