BaNa2Fe(PO4)2

Alexandria ALEX

Alex-ID: agm010237342 · Space group: P-3c1 (#165)

Alexandria Database API

Basic Information

Formula

BaNa2Fe(PO4)2

Alex-ID

agm010237342

Elements

Sites

Space group

P-3c1 (#165)

Crystal system

trigonal

Volume

360.38

Å³

Cell a

5.4220

Cell b

5.4220

Cell c

14.1554

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaNa2Fe(PO4)2

2.00 · 7.1%

4.00 · 14.3%

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.7470

eV/atom

Corrected total energy

-203.9330

Raw total energy

-187.2304

Electronic Structure

Indirect band gap

3.8577

Direct band gap

4.0283

DOS at Fermi level

0.0000

Total magnetisation

8.0000

μB

Additional Information

Prototype ID

ABC2D2E8_66_spg15

Decomposition

BaNa2Fe(PO4)2

Computed at

2024-11-08 13:59:30.872832

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: agm010237342).

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 agm010237342
data_agm010237342
_cell_length_a     5.42195
_cell_length_b     5.42195
_cell_length_c     14.15538
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       360.38240
_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
  Ba1 Ba 0.00000 0.00000 0.75000 1.00000
  Ba2 Ba 0.00000 0.00000 0.25000 1.00000
  Na1 Na 0.33333 0.66667 0.59284 1.00000
  Na2 Na 0.66667 0.33333 0.90716 1.00000
  Na3 Na 0.66667 0.33333 0.40716 1.00000
  Na4 Na 0.33333 0.66667 0.09284 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  P1 P 0.33333 0.66667 0.87101 1.00000
  P2 P 0.66667 0.33333 0.62899 1.00000
  P3 P 0.66667 0.33333 0.12899 1.00000
  P4 P 0.33333 0.66667 0.37101 1.00000
  O1 O 0.75949 0.12144 0.59077 1.00000
  O2 O 0.12144 0.75949 0.90923 1.00000
  O3 O 0.24051 0.87856 0.40923 1.00000
  O4 O 0.87856 0.24051 0.09077 1.00000
  O5 O 0.33333 0.66667 0.76243 1.00000
  O6 O 0.66667 0.33333 0.73757 1.00000
  O7 O 0.66667 0.33333 0.23757 1.00000
  O8 O 0.33333 0.66667 0.26243 1.00000
  O9 O 0.24051 0.36195 0.90923 1.00000
  O10 O 0.36195 0.24051 0.59077 1.00000
  O11 O 0.75949 0.63805 0.09077 1.00000
  O12 O 0.63805 0.75949 0.40923 1.00000
  O13 O 0.63805 0.87856 0.90923 1.00000
  O14 O 0.87856 0.63805 0.59077 1.00000
  O15 O 0.36195 0.12144 0.09077 1.00000
  O16 O 0.12144 0.36195 0.40923 1.00000

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