Na2SrMn(PO4)2

Alexandria ALEX

Alex-ID: agm011197232 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula

Na2SrMn(PO4)2

Alex-ID

agm011197232

Elements

Sites

Space group

P-3 (#147)

Crystal system

trigonal

Volume

175.67

Å³

Cell a

5.3858

Cell b

5.3858

Cell c

6.9931

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na2SrMn(PO4)2

2.00 · 14.3%

1.00 · 7.1%

2.00 · 14.3%

8.00 · 57.1%

Energy & Stability

Energy above hull

0.0151

eV/atom

Formation energy

-2.7965

eV/atom

Corrected total energy

-103.1336

Raw total energy

-95.8344

Electronic Structure

Indirect band gap

4.1027

Direct band gap

4.2627

DOS at Fermi level

0.0000

Total magnetisation

5.0000

μB

Additional Information

Prototype ID

ABC2D2E8_20_spg164

Decomposition

NaSr9Mn(PO4)7 Na4Mn(PO4)2 NaMnPO4

Computed at

2024-04-10 10:52:27.686680

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: agm011197232).

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 agm011197232
data_agm011197232
_cell_length_a     5.38581
_cell_length_b     5.38581
_cell_length_c     6.99314
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       175.67259
_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 0.33333 0.66667 0.81855 1.00000
  Na2 Na 0.66667 0.33333 0.18145 1.00000
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  P1 P 0.33333 0.66667 0.27530 1.00000
  P2 P 0.66667 0.33333 0.72470 1.00000
  O1 O 0.33333 0.66667 0.49391 1.00000
  O2 O 0.66667 0.33333 0.50609 1.00000
  O3 O 0.22696 0.86957 0.19725 1.00000
  O4 O 0.13043 0.35739 0.19725 1.00000
  O5 O 0.64261 0.77304 0.19725 1.00000
  O6 O 0.77304 0.13043 0.80275 1.00000
  O7 O 0.86957 0.64261 0.80275 1.00000
  O8 O 0.35739 0.22696 0.80275 1.00000

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