BaCa5Ga2(FeO4)4

Alexandria ALEX

Alex-ID: agm010907150 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula

BaCa5Ga2(FeO4)4

Alex-ID

agm010907150

Elements

Sites

Space group

Pm (#6)

Crystal system

monoclinic

Volume

350.71

Å³

Cell a

5.4958

Cell b

11.2922

Cell c

5.6513

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaCa5Ga2(FeO4)4

1.00 · 3.6%

5.00 · 17.9%

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0085

eV/atom

Formation energy

-2.5362

eV/atom

Corrected total energy

-202.1872

Raw total energy

-180.0185

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0140

DOS at Fermi level

3.3040

Total magnetisation

17.9875

μB

Additional Information

Prototype ID

AB2C4D5E16_7_spg6

Decomposition

Ca2GaFeO5 BaO4 Ca(FeO2)2 Ba3Ga4O9 CaO

Computed at

2025-02-05 23:01:07

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: agm010907150).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010907150
data_agm010907150
_cell_length_a     5.49579
_cell_length_b     11.29219
_cell_length_c     5.65126
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99543
_cell_angle_gamma  90.00000
_cell_volume       350.71437
_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 0.51124 0.00000 0.75321 1.00000
  Ca1 Ca 0.02844 0.68778 0.22083 1.00000
  Ca2 Ca 0.02844 0.31222 0.22083 1.00000
  Ca3 Ca 0.53293 0.31502 0.78145 1.00000
  Ca4 Ca 0.53293 0.68498 0.78145 1.00000
  Ca5 Ca 0.99347 0.00000 0.23712 1.00000
  Ga1 Ga 0.56413 0.50000 0.32372 1.00000
  Ga2 Ga 0.06428 0.50000 0.67490 1.00000
  Fe1 Fe 0.51444 0.82437 0.25674 1.00000
  Fe2 Fe 0.51444 0.17563 0.25674 1.00000
  Fe3 Fe 0.01629 0.17551 0.74268 1.00000
  Fe4 Fe 0.01629 0.82449 0.74268 1.00000
  O1 O 0.90997 0.50000 0.37274 1.00000
  O2 O 0.41112 0.50000 0.62687 1.00000
  O3 O 0.77081 0.83578 0.00630 1.00000
  O4 O 0.77081 0.16422 0.00630 1.00000
  O5 O 0.25278 0.16109 0.01303 1.00000
  O6 O 0.25278 0.83891 0.01303 1.00000
  O7 O 0.48168 0.64015 0.17772 1.00000
  O8 O 0.48168 0.35985 0.17772 1.00000
  O9 O 0.98163 0.36029 0.82157 1.00000
  O10 O 0.98163 0.63971 0.82157 1.00000
  O11 O 0.52714 0.00000 0.28267 1.00000
  O12 O 0.01226 0.00000 0.67568 1.00000
  O13 O 0.76948 0.79808 0.49361 1.00000
  O14 O 0.76948 0.20192 0.49361 1.00000
  O15 O 0.27338 0.20338 0.51273 1.00000
  O16 O 0.27338 0.79662 0.51273 1.00000

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