Mn5(Si2O7)2

Alexandria ALEX

Alex-ID: agm005268138 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Mn5(Si2O7)2

Alex-ID

agm005268138

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

309.50

Å³

Cell a

5.7918

Cell b

7.8192

Cell c

8.1816

α angle

116.68

β angle

84.99

γ angle

110.29

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn5(Si2O7)2

5.00 · 21.7%

4.00 · 17.4%

14.00 · 60.9%

Energy & Stability

Energy above hull

0.0534

eV/atom

Formation energy

-2.6412

eV/atom

Corrected total energy

-197.7018

Raw total energy

-179.4655

Electronic Structure

Indirect band gap

0.0779

Direct band gap

0.0843

DOS at Fermi level

3.9929

Total magnetisation

23.0000

μB

Additional Information

Prototype ID

A4B5C14_10_spg2

Decomposition

Mn7SiO12 Mn2SiO4 SiO2

Computed at

2023-05-09 11:01:15.968476

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: agm005268138).

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 agm005268138
data_agm005268138
_cell_length_a     5.79179
_cell_length_b     7.81920
_cell_length_c     8.18165
_cell_angle_alpha  116.67698
_cell_angle_beta   84.98821
_cell_angle_gamma  110.29127
_cell_volume       309.50178
_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
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.09722 0.43392 0.79314 1.00000
  Mn3 Mn 0.65394 0.55918 0.69748 1.00000
  Mn4 Mn 0.34606 0.44082 0.30252 1.00000
  Mn5 Mn 0.90278 0.56608 0.20686 1.00000
  Si1 Si 0.49799 0.21963 0.85225 1.00000
  Si2 Si 0.75367 0.23155 0.37344 1.00000
  Si3 Si 0.24633 0.76845 0.62656 1.00000
  Si4 Si 0.50201 0.78037 0.14775 1.00000
  O1 O 0.78942 0.33848 0.93899 1.00000
  O2 O 0.83786 0.33622 0.59216 1.00000
  O3 O 0.52780 0.01272 0.30378 1.00000
  O4 O 0.39856 0.34020 0.77128 1.00000
  O5 O 0.98945 0.19794 0.24796 1.00000
  O6 O 0.66423 0.40222 0.35715 1.00000
  O7 O 0.31694 0.19525 0.01597 1.00000
  O8 O 0.68306 0.80475 0.98403 1.00000
  O9 O 0.33577 0.59778 0.64285 1.00000
  O10 O 0.01055 0.80206 0.75204 1.00000
  O11 O 0.60144 0.65980 0.22872 1.00000
  O12 O 0.47220 0.98728 0.69622 1.00000
  O13 O 0.16214 0.66378 0.40784 1.00000
  O14 O 0.21058 0.66152 0.06101 1.00000

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