Sr8MnFe3(Si2O7)4

Alexandria ALEX

Alex-ID: agm010952286 · Space group: P-4 (#81)

Alexandria Database API

Basic Information

Formula

Sr8MnFe3(Si2O7)4

Alex-ID

agm010952286

Elements

Sites

Space group

P-4 (#81)

Crystal system

tetragonal

Volume

701.95

Å³

Cell a

11.6162

Cell b

11.6162

Cell c

5.2021

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr8MnFe3(Si2O7)4

8.00 · 16.7%

1.00 · 2.1%

3.00 · 6.3%

8.00 · 16.7%

28.00 · 58.3%

Energy & Stability

Energy above hull

0.0270

eV/atom

Formation energy

-3.1488

eV/atom

Corrected total energy

-381.4310

Raw total energy

-351.8870

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

6.8590

Total magnetisation

-0.9996

μB

Additional Information

Prototype ID

AB3C8D8E28_0_spg81

Decomposition

Sr2MnSi2O7 Sr2FeSi2O7

Computed at

2024-12-24 20:39:36

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: agm010952286).

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 agm010952286
data_agm010952286
_cell_length_a     11.61619
_cell_length_b     11.61619
_cell_length_c     5.20209
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       701.94952
_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 0.08284 0.74920 0.00511 1.00000
  Sr2 Sr 0.58283 0.24970 0.00821 1.00000
  Sr3 Sr 0.74920 0.91716 0.99489 1.00000
  Sr4 Sr 0.24970 0.41717 0.99179 1.00000
  Sr5 Sr 0.91716 0.25080 0.00511 1.00000
  Sr6 Sr 0.41717 0.75030 0.00821 1.00000
  Sr7 Sr 0.25080 0.08284 0.99489 1.00000
  Sr8 Sr 0.75030 0.58283 0.99179 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.49813 1.00000
  Fe3 Fe 0.50000 0.00000 0.50187 1.00000
  Si1 Si 0.88639 0.74983 0.44106 1.00000
  Si2 Si 0.38686 0.25011 0.44632 1.00000
  Si3 Si 0.74983 0.11361 0.55894 1.00000
  Si4 Si 0.25011 0.61314 0.55368 1.00000
  Si5 Si 0.11361 0.25017 0.44106 1.00000
  Si6 Si 0.61314 0.74989 0.44632 1.00000
  Si7 Si 0.25017 0.88639 0.55894 1.00000
  Si8 Si 0.74989 0.38686 0.55368 1.00000
  O1 O 0.25079 0.74935 0.66503 1.00000
  O2 O 0.74921 0.25065 0.66503 1.00000
  O3 O 0.25065 0.25079 0.33497 1.00000
  O4 O 0.74935 0.74921 0.33497 1.00000
  O5 O 0.94081 0.86216 0.29125 1.00000
  O6 O 0.44307 0.36259 0.30062 1.00000
  O7 O 0.63632 0.05848 0.70283 1.00000
  O8 O 0.13687 0.55760 0.69784 1.00000
  O9 O 0.05919 0.13784 0.29125 1.00000
  O10 O 0.55693 0.63741 0.30062 1.00000
  O11 O 0.36368 0.94152 0.70283 1.00000
  O12 O 0.86313 0.44240 0.69784 1.00000
  O13 O 0.13784 0.94081 0.70875 1.00000
  O14 O 0.63741 0.44307 0.69938 1.00000
  O15 O 0.05848 0.36368 0.29717 1.00000
  O16 O 0.55760 0.86313 0.30216 1.00000
  O17 O 0.86216 0.05919 0.70875 1.00000
  O18 O 0.36259 0.55693 0.69938 1.00000
  O19 O 0.94152 0.63632 0.29717 1.00000
  O20 O 0.44240 0.13687 0.30216 1.00000
  O21 O 0.88961 0.75084 0.75181 1.00000
  O22 O 0.38811 0.24978 0.75727 1.00000
  O23 O 0.75084 0.11039 0.24819 1.00000
  O24 O 0.24978 0.61189 0.24273 1.00000
  O25 O 0.11039 0.24916 0.75181 1.00000
  O26 O 0.61189 0.75022 0.75727 1.00000
  O27 O 0.24916 0.88961 0.24819 1.00000
  O28 O 0.75022 0.38811 0.24273 1.00000

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