SrCa5Ga2(FeO4)4

Alexandria ALEX

Alex-ID: agm010907926 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula

SrCa5Ga2(FeO4)4

Alex-ID

agm010907926

Elements

Sites

Space group

Pm (#6)

Crystal system

monoclinic

Volume

344.58

Å³

Cell a

5.4592

Cell b

11.2301

Cell c

5.6205

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SrCa5Ga2(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

0.0000

eV/atom

Formation energy

-2.5568

eV/atom

Corrected total energy

-202.5248

Raw total energy

-180.3561

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0264

DOS at Fermi level

3.2617

Total magnetisation

17.9962

μB

Additional Information

Prototype ID

AB2C4D5E16_7_spg6

Decomposition

SrCa5Ga2(FeO4)4

Computed at

2025-01-27 12:01:42

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: agm010907926).

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 agm010907926
data_agm010907926
_cell_length_a     5.45924
_cell_length_b     11.23006
_cell_length_c     5.62050
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00316
_cell_angle_gamma  90.00000
_cell_volume       344.57888
_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
  Sr1 Sr 0.50603 0.50000 0.75680 1.00000
  Ca1 Ca 0.03150 0.18844 0.22124 1.00000
  Ca2 Ca 0.03150 0.81156 0.22124 1.00000
  Ca3 Ca 0.53409 0.81355 0.77956 1.00000
  Ca4 Ca 0.53409 0.18645 0.77956 1.00000
  Ca5 Ca 0.99353 0.50000 0.23666 1.00000
  Ga1 Ga 0.56348 0.00000 0.32142 1.00000
  Ga2 Ga 0.06394 0.00000 0.67726 1.00000
  Fe1 Fe 0.51468 0.32716 0.25774 1.00000
  Fe2 Fe 0.51468 0.67284 0.25774 1.00000
  Fe3 Fe 0.01561 0.67260 0.74224 1.00000
  Fe4 Fe 0.01561 0.32740 0.74224 1.00000
  O1 O 0.91093 0.00000 0.37233 1.00000
  O2 O 0.41180 0.00000 0.62679 1.00000
  O3 O 0.76168 0.34283 0.99657 1.00000
  O4 O 0.76168 0.65717 0.99657 1.00000
  O5 O 0.25250 0.65398 0.01312 1.00000
  O6 O 0.25250 0.34602 0.01312 1.00000
  O7 O 0.47996 0.14139 0.17636 1.00000
  O8 O 0.47996 0.85861 0.17636 1.00000
  O9 O 0.98196 0.85897 0.82359 1.00000
  O10 O 0.98196 0.14103 0.82359 1.00000
  O11 O 0.52777 0.50000 0.30671 1.00000
  O12 O 0.01251 0.50000 0.67187 1.00000
  O13 O 0.77418 0.29758 0.48842 1.00000
  O14 O 0.77418 0.70242 0.48842 1.00000
  O15 O 0.27746 0.70158 0.51667 1.00000
  O16 O 0.27746 0.29842 0.51667 1.00000

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