Ba4MgFe(Si2O7)2

Alexandria ALEX

Alex-ID: agm010701993 · Space group: P-4 (#81)

Alexandria Database API

Basic Information

Formula

Ba4MgFe(Si2O7)2

Alex-ID

agm010701993

Elements

Sites

Space group

P-4 (#81)

Crystal system

tetragonal

Volume

382.14

Å³

Cell a

8.3667

Cell b

8.3667

Cell c

5.4591

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba4MgFe(Si2O7)2

4.00 · 16.7%

1.00 · 4.2%

4.00 · 16.7%

14.00 · 58.3%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-3.2549

eV/atom

Corrected total energy

-186.9739

Raw total energy

-174.4088

Electronic Structure

Indirect band gap

3.1397

Direct band gap

3.1397

DOS at Fermi level

0.0000

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

ABC4D4E14_3_spg81

Decomposition

Ba4MgFe(Si2O7)2

Computed at

2024-04-23 02:53:19.051076

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: agm010701993).

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 agm010701993
data_agm010701993
_cell_length_a     8.36670
_cell_length_b     8.36670
_cell_length_c     5.45907
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       382.14347
_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 0.83386 0.33439 0.49013 1.00000
  Ba2 Ba 0.66561 0.83386 0.50987 1.00000
  Ba3 Ba 0.16614 0.66561 0.49013 1.00000
  Ba4 Ba 0.33439 0.16614 0.50987 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.63847 0.13271 0.04231 1.00000
  Si2 Si 0.86729 0.63847 0.95769 1.00000
  Si3 Si 0.36153 0.86729 0.04231 1.00000
  Si4 Si 0.13271 0.36153 0.95769 1.00000
  O1 O 0.00000 0.50000 0.86023 1.00000
  O2 O 0.50000 0.00000 0.13977 1.00000
  O3 O 0.80490 0.07361 0.17683 1.00000
  O4 O 0.19510 0.92639 0.17683 1.00000
  O5 O 0.07361 0.19510 0.82317 1.00000
  O6 O 0.92639 0.80490 0.82317 1.00000
  O7 O 0.69908 0.58142 0.82568 1.00000
  O8 O 0.30092 0.41858 0.82568 1.00000
  O9 O 0.41858 0.69908 0.17432 1.00000
  O10 O 0.58142 0.30092 0.17432 1.00000
  O11 O 0.64175 0.13539 0.74529 1.00000
  O12 O 0.86461 0.64175 0.25471 1.00000
  O13 O 0.35825 0.86461 0.74529 1.00000
  O14 O 0.13539 0.35825 0.25471 1.00000

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