NaSr3Mn2(Si2O7)2

Alexandria ALEX

Alex-ID: agm010373314 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

NaSr3Mn2(Si2O7)2

Alex-ID

agm010373314

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

348.72

Å³

Cell a

5.2352

Cell b

8.1209

Cell c

8.2039

α angle

90.79

β angle

90.44

γ angle

90.63

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaSr3Mn2(Si2O7)2

1.00 · 4.2%

3.00 · 12.5%

2.00 · 8.3%

4.00 · 16.7%

14.00 · 58.3%

Energy & Stability

Energy above hull

0.0906

eV/atom

Formation energy

-2.9920

eV/atom

Corrected total energy

-187.6427

Raw total energy

-174.4490

Electronic Structure

Indirect band gap

1.4661

Direct band gap

1.4729

DOS at Fermi level

-0.0004

Total magnetisation

6.9992

μB

Additional Information

Prototype ID

AB2C3D4E14_14_spg1

Decomposition

Mn7SiO12 Na4Mn2Si3O10 Sr2MnSi2O7 Na2Mn3Si3O10 SrSiO3

Computed at

2024-04-08 20:04:20

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: agm010373314).

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 agm010373314
data_agm010373314
_cell_length_a     5.23517
_cell_length_b     8.12094
_cell_length_c     8.20385
_cell_angle_alpha  90.79454
_cell_angle_beta   90.43527
_cell_angle_gamma  90.63291
_cell_volume       348.71710
_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
  Na1 Na 0.51464 0.35872 0.78692 1.00000
  Sr1 Sr 0.50487 0.17199 0.34015 1.00000
  Sr2 Sr 0.48989 0.65099 0.16301 1.00000
  Sr3 Sr 0.50770 0.83502 0.66429 1.00000
  Mn1 Mn 0.99681 0.49868 0.49754 1.00000
  Mn2 Mn 0.01570 0.99403 0.00376 1.00000
  Si1 Si 0.03965 0.14010 0.63428 1.00000
  Si2 Si 0.95192 0.36259 0.13771 1.00000
  Si3 Si 0.04778 0.85826 0.36753 1.00000
  Si4 Si 0.95310 0.63567 0.86603 1.00000
  O1 O 0.73209 0.14146 0.62283 1.00000
  O2 O 0.25609 0.37149 0.16421 1.00000
  O3 O 0.74050 0.85006 0.36528 1.00000
  O4 O 0.25989 0.65585 0.86815 1.00000
  O5 O 0.19883 0.30586 0.58620 1.00000
  O6 O 0.83983 0.17477 0.09633 1.00000
  O7 O 0.20979 0.69588 0.42030 1.00000
  O8 O 0.81087 0.80535 0.93901 1.00000
  O9 O 0.80632 0.59754 0.69269 1.00000
  O10 O 0.17934 0.91538 0.19275 1.00000
  O11 O 0.78376 0.42496 0.29592 1.00000
  O12 O 0.15240 0.06910 0.80837 1.00000
  O13 O 0.84833 0.48427 0.98753 1.00000
  O14 O 0.15991 0.00196 0.49922 1.00000

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