SrMn2(SiO5)2

Alexandria ALEX

Alex-ID: agm005253933 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

SrMn2(SiO5)2

Alex-ID

agm005253933

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

375.29

Å³

Cell a

13.5533

Cell b

5.3350

Cell c

5.5697

α angle

68.73

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SrMn2(SiO5)2

2.00 · 6.7%

4.00 · 13.3%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.2476

eV/atom

Formation energy

-2.3110

eV/atom

Corrected total energy

-230.2437

Raw total energy

-209.4745

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0232

DOS at Fermi level

10.0705

Total magnetisation

15.2096

μB

Additional Information

Prototype ID

AB2C2D10_49_spg63

Decomposition

SrMn8O16 SrSiO3 SrO12 SiO2

Computed at

2023-05-14 06:32:12.457168

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: agm005253933).

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 agm005253933
data_agm005253933
_cell_length_a     13.55330
_cell_length_b     5.33497
_cell_length_c     5.56974
_cell_angle_alpha  68.72867
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       375.29148
_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 0.25000 0.64860 0.69058 1.00000
  Sr2 Sr 0.75000 0.35140 0.30942 1.00000
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  Mn4 Mn 0.00000 0.50000 0.00000 1.00000
  Si1 Si 0.36651 0.00650 0.04653 1.00000
  Si2 Si 0.63349 0.99350 0.95347 1.00000
  Si3 Si 0.13349 0.00650 0.04653 1.00000
  Si4 Si 0.86651 0.99350 0.95347 1.00000
  O1 O 0.38014 0.89533 0.35710 1.00000
  O2 O 0.61122 0.67143 0.09354 1.00000
  O3 O 0.11986 0.89533 0.35710 1.00000
  O4 O 0.88878 0.67143 0.09354 1.00000
  O5 O 0.61986 0.10467 0.64290 1.00000
  O6 O 0.38878 0.32857 0.90646 1.00000
  O7 O 0.88014 0.10467 0.64290 1.00000
  O8 O 0.11122 0.32857 0.90646 1.00000
  O9 O 0.42623 0.83627 0.89660 1.00000
  O10 O 0.57377 0.16373 0.10340 1.00000
  O11 O 0.07377 0.83627 0.89660 1.00000
  O12 O 0.92623 0.16373 0.10340 1.00000
  O13 O 0.95548 0.63740 0.65195 1.00000
  O14 O 0.04452 0.36260 0.34805 1.00000
  O15 O 0.54452 0.63740 0.65195 1.00000
  O16 O 0.45548 0.36260 0.34805 1.00000
  O17 O 0.25000 0.96747 0.97133 1.00000
  O18 O 0.75000 0.03253 0.02867 1.00000
  O19 O 0.25000 0.42385 0.32835 1.00000
  O20 O 0.75000 0.57615 0.67165 1.00000

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