Ba2CaFe(SiO4)2

Alexandria ALEX

Alex-ID: agm010258100 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ba2CaFe(SiO4)2

Alex-ID

agm010258100

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

420.78

Å³

Cell a

5.8383

Cell b

7.5376

Cell c

9.8082

α angle

81.69

β angle

88.78

γ angle

80.14

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba2CaFe(SiO4)2

4.00 · 14.3%

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0527

eV/atom

Formation energy

-3.1245

eV/atom

Corrected total energy

-217.1306

Raw total energy

-200.4280

Electronic Structure

Indirect band gap

3.6505

Direct band gap

3.7299

DOS at Fermi level

0.0000

Total magnetisation

8.0001

μB

Additional Information

Prototype ID

ABC2D2E8_116_spg2

Decomposition

Ba2FeSi2O7 Ba3Ca(SiO4)2 Ca2SiO4 FeO

Computed at

2024-08-24 23:54:34.318316

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: agm010258100).

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 agm010258100
data_agm010258100
_cell_length_a     5.83833
_cell_length_b     7.53761
_cell_length_c     9.80817
_cell_angle_alpha  81.68620
_cell_angle_beta   88.77612
_cell_angle_gamma  80.13687
_cell_volume       420.77725
_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 0.78038 0.27216 0.43145 1.00000
  Ba2 Ba 0.32425 0.29508 0.93449 1.00000
  Ba3 Ba 0.21962 0.72784 0.56855 1.00000
  Ba4 Ba 0.67575 0.70492 0.06551 1.00000
  Ca1 Ca 0.88206 0.09211 0.79865 1.00000
  Ca2 Ca 0.11794 0.90789 0.20135 1.00000
  Fe1 Fe 0.77801 0.55864 0.75169 1.00000
  Fe2 Fe 0.22199 0.44136 0.24831 1.00000
  Si1 Si 0.72404 0.75209 0.39342 1.00000
  Si2 Si 0.20048 0.75057 0.91398 1.00000
  Si3 Si 0.27596 0.24791 0.60658 1.00000
  Si4 Si 0.79952 0.24943 0.08602 1.00000
  O1 O 0.85947 0.92672 0.38769 1.00000
  O2 O 0.23627 0.95121 0.94790 1.00000
  O3 O 0.14053 0.07328 0.61231 1.00000
  O4 O 0.76373 0.04879 0.05210 1.00000
  O5 O 0.90254 0.60874 0.30881 1.00000
  O6 O 0.42199 0.64743 0.83333 1.00000
  O7 O 0.46494 0.79254 0.31787 1.00000
  O8 O 0.95490 0.76645 0.82703 1.00000
  O9 O 0.69344 0.65653 0.55461 1.00000
  O10 O 0.17595 0.63302 0.07022 1.00000
  O11 O 0.09746 0.39126 0.69119 1.00000
  O12 O 0.57801 0.35257 0.16667 1.00000
  O13 O 0.53506 0.20746 0.68213 1.00000
  O14 O 0.04510 0.23355 0.17297 1.00000
  O15 O 0.30656 0.34347 0.44539 1.00000
  O16 O 0.82405 0.36698 0.92978 1.00000

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