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HEAS Data Platform · Materials Science Database

BaFe2Si2O7

Alexandria ALEX

Alex-ID: agm004589237 · Space group: R32 (#155)

Basic Information

Formula
BaFe2Si2O7
Alex-ID
agm004589237
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
209.69
ų
Cell a
5.5749
Å
Cell b
5.5749
Å
Cell c
8.4294
Å
α angle
70.69
°
β angle
70.69
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaFe2Si2O7
Ba
1.00 · 8.3%
Fe
2.00 · 16.7%
Si
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
-2.7614
eV/atom
Corrected total energy
-97.5379
eV
Raw total energy
-87.1559
eV

Electronic Structure

Indirect band gap
3.0240
eV
Direct band gap
3.1107
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0009
μB

Additional Information

Prototype ID

AB2C2D7_6_spg155

Decomposition

Ba2FeSi2O7 BaFeSi3O8 Fe2SiO4

Computed at

2022-06-26 03:11:39.669342

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: agm004589237).

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 agm004589237
data_agm004589237
_cell_length_a     5.57492
_cell_length_b     5.57492
_cell_length_c     8.42945
_cell_angle_alpha  70.68986
_cell_angle_beta   70.68986
_cell_angle_gamma  60.00000
_cell_volume       209.69470
_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 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.74946 0.74946 0.75161 1.00000
  Fe2 Fe 0.25054 0.25054 0.24839 1.00000
  Si1 Si 0.93004 0.93004 0.20988 1.00000
  Si2 Si 0.06996 0.06996 0.79012 1.00000
  O1 O 0.16544 0.94115 0.28029 1.00000
  O2 O 0.61312 0.16544 0.28029 1.00000
  O3 O 0.94115 0.61312 0.28029 1.00000
  O4 O 0.38688 0.05885 0.71971 1.00000
  O5 O 0.83456 0.38688 0.71971 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.05885 0.83456 0.71971 1.00000
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