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Ba4Fe3Ge3O14

Alexandria ALEX

Alex-ID: agm010843390 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Ba4Fe3Ge3O14
Alex-ID
agm010843390
Elements
4
Sites
24
Space group
Cm (#8)
Crystal system
monoclinic
Volume
411.12
ų
Cell a
8.5329
Å
Cell b
8.5329
Å
Cell c
5.6465
Å
α angle
89.84
°
β angle
89.84
°
γ angle
90.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Fe3Ge3O14
Ba
4.00 · 16.7%
Fe
3.00 · 12.5%
Ge
3.00 · 12.5%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-2.4915
eV/atom
Corrected total energy
-176.1429
eV
Raw total energy
-158.1119
eV

Electronic Structure

Indirect band gap
0.0280
eV
Direct band gap
0.0388
eV
DOS at Fermi level
6.3215
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

A3B3C4D14_1_spg1

Decomposition

Ba2Fe2GeO7 Ba2FeGe2O7

Computed at

2024-04-08 13:14:37

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: agm010843390).

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 agm010843390
data_agm010843390
_cell_length_a     8.53291
_cell_length_b     8.53291
_cell_length_c     5.64650
_cell_angle_alpha  89.84427
_cell_angle_beta   89.84427
_cell_angle_gamma  90.13492
_cell_volume       411.11995
_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 0.82928 0.82928 0.48168 1.00000
  Ba2 Ba 0.66797 0.34464 0.50559 1.00000
  Ba3 Ba 0.16429 0.16429 0.49354 1.00000
  Ba4 Ba 0.34464 0.66797 0.50559 1.00000
  Fe1 Fe 0.99950 0.49897 0.00406 1.00000
  Fe2 Fe 0.49897 0.99950 0.00406 1.00000
  Fe3 Fe 0.64009 0.64009 0.02812 1.00000
  Ge1 Ge 0.86004 0.13914 0.96489 1.00000
  Ge2 Ge 0.35878 0.35878 0.03739 1.00000
  Ge3 Ge 0.13914 0.86004 0.96489 1.00000
  O1 O 0.99368 0.99368 0.83872 1.00000
  O2 O 0.49358 0.49358 0.16641 1.00000
  O3 O 0.63688 0.63688 0.70321 1.00000
  O4 O 0.86394 0.13914 0.27264 1.00000
  O5 O 0.36003 0.36003 0.72805 1.00000
  O6 O 0.13914 0.86394 0.27264 1.00000
  O7 O 0.82739 0.57595 0.18994 1.00000
  O8 O 0.68013 0.08711 0.82452 1.00000
  O9 O 0.17834 0.41220 0.17973 1.00000
  O10 O 0.31425 0.92464 0.81829 1.00000
  O11 O 0.08711 0.68013 0.82452 1.00000
  O12 O 0.41220 0.17834 0.17973 1.00000
  O13 O 0.92464 0.31425 0.81829 1.00000
  O14 O 0.57595 0.82739 0.18994 1.00000
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