BaCa3Fe2(Si2O7)2

Alexandria ALEX

Alex-ID: agm010845320 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

BaCa3Fe2(Si2O7)2

Alex-ID

agm010845320

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

338.62

Å³

Cell a

8.1003

Cell b

8.1003

Cell c

5.1712

α angle

88.21

β angle

88.21

γ angle

87.32

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaCa3Fe2(Si2O7)2

1.00 · 4.2%

3.00 · 12.5%

2.00 · 8.3%

4.00 · 16.7%

14.00 · 58.3%

Energy & Stability

Energy above hull

0.0274

eV/atom

Formation energy

-3.1348

eV/atom

Corrected total energy

-191.1952

Raw total energy

-175.8972

Electronic Structure

Indirect band gap

2.8842

Direct band gap

2.8842

DOS at Fermi level

0.0000

Total magnetisation

8.0000

μB

Additional Information

Prototype ID

AB2C3D4E14_14_spg1

Decomposition

Ba2FeSi2O7 CaSiO3 CaFeSiO4

Computed at

2024-04-23 06:00:28.410472

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: agm010845320).

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 agm010845320
data_agm010845320
_cell_length_a     8.10035
_cell_length_b     8.10035
_cell_length_c     5.17118
_cell_angle_alpha  88.21242
_cell_angle_beta   88.21242
_cell_angle_gamma  87.32200
_cell_volume       338.62465
_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 0.33538 0.33538 0.47279 1.00000
  Ca1 Ca 0.17941 0.83928 0.49680 1.00000
  Ca2 Ca 0.68476 0.68476 0.54224 1.00000
  Ca3 Ca 0.83928 0.17941 0.49680 1.00000
  Fe1 Fe 0.51177 0.99380 0.98876 1.00000
  Fe2 Fe 0.99380 0.51177 0.98876 1.00000
  Si1 Si 0.12342 0.12342 0.04155 1.00000
  Si2 Si 0.36173 0.65017 0.93530 1.00000
  Si3 Si 0.85598 0.85598 0.09384 1.00000
  Si4 Si 0.65017 0.36173 0.93530 1.00000
  O1 O 0.50109 0.50109 0.84227 1.00000
  O2 O 0.99185 0.99185 0.18759 1.00000
  O3 O 0.11652 0.11652 0.72923 1.00000
  O4 O 0.34890 0.65666 0.24625 1.00000
  O5 O 0.84686 0.84686 0.78333 1.00000
  O6 O 0.65666 0.34890 0.24625 1.00000
  O7 O 0.29815 0.06275 0.17500 1.00000
  O8 O 0.19116 0.60524 0.79341 1.00000
  O9 O 0.68456 0.91916 0.24648 1.00000
  O10 O 0.81301 0.42892 0.77158 1.00000
  O11 O 0.60524 0.19116 0.79341 1.00000
  O12 O 0.91916 0.68456 0.24648 1.00000
  O13 O 0.42892 0.81301 0.77158 1.00000
  O14 O 0.06275 0.29815 0.17500 1.00000

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