Ba2Na5Fe(PO4)4

Alexandria ALEX

Alex-ID: agm010908359 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Ba2Na5Fe(PO4)4

Alex-ID

agm010908359

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

835.20

Å³

Cell a

9.5229

Cell b

9.5229

Cell c

10.9846

α angle

72.18

β angle

107.82

γ angle

75.49

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba2Na5Fe(PO4)4

4.00 · 7.1%

10.00 · 17.9%

2.00 · 3.6%

8.00 · 14.3%

32.00 · 57.1%

Energy & Stability

Energy above hull

0.0098

eV/atom

Formation energy

-2.7567

eV/atom

Corrected total energy

-394.1255

Raw total energy

-366.1862

Electronic Structure

Indirect band gap

2.6336

Direct band gap

2.6350

DOS at Fermi level

0.0000

Total magnetisation

10.2156

μB

Additional Information

Prototype ID

AB2C4D5E16_6_spg9

Decomposition

BaNaPO4 Na3Fe(PO4)2

Computed at

2025-02-25 11:12:42

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: agm010908359).

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 agm010908359
data_agm010908359
_cell_length_a     9.52286
_cell_length_b     9.52286
_cell_length_c     10.98461
_cell_angle_alpha  72.18132
_cell_angle_beta   107.81868
_cell_angle_gamma  75.48587
_cell_volume       835.19823
_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 0.80600 0.98128 0.42470 1.00000
  Ba2 Ba 0.01872 0.19400 0.92470 1.00000
  Ba3 Ba 0.34673 0.43659 0.97942 1.00000
  Ba4 Ba 0.56341 0.65327 0.47942 1.00000
  Na1 Na 0.32539 0.42027 0.42158 1.00000
  Na2 Na 0.74309 0.21354 0.61496 1.00000
  Na3 Na 0.57973 0.67461 0.92158 1.00000
  Na4 Na 0.22870 0.13139 0.28689 1.00000
  Na5 Na 0.07346 0.21334 0.50764 1.00000
  Na6 Na 0.78666 0.92654 0.00764 1.00000
  Na7 Na 0.28035 0.74567 0.60917 1.00000
  Na8 Na 0.78646 0.25691 0.11496 1.00000
  Na9 Na 0.25433 0.71965 0.10917 1.00000
  Na10 Na 0.86861 0.77130 0.78689 1.00000
  Fe1 Fe 0.91973 0.59908 0.33889 1.00000
  Fe2 Fe 0.40092 0.08027 0.83889 1.00000
  P1 P 0.96146 0.50456 0.64462 1.00000
  P2 P 0.49265 0.99924 0.60804 1.00000
  P3 P 0.13702 0.92900 0.77520 1.00000
  P4 P 0.65065 0.45284 0.27945 1.00000
  P5 P 0.54716 0.34935 0.77945 1.00000
  P6 P 0.49544 0.03854 0.14462 1.00000
  P7 P 0.07100 0.86298 0.27520 1.00000
  P8 P 0.00076 0.50735 0.10804 1.00000
  O1 O 0.14859 0.53092 0.09022 1.00000
  O2 O 0.92350 0.80774 0.27636 1.00000
  O3 O 0.22817 0.72328 0.38587 1.00000
  O4 O 0.85557 0.40464 0.64896 1.00000
  O5 O 0.46908 0.85141 0.59022 1.00000
  O6 O 0.52591 0.96486 0.77018 1.00000
  O7 O 0.52925 0.38268 0.62814 1.00000
  O8 O 0.51689 0.96120 0.03788 1.00000
  O9 O 0.09200 0.44656 0.79161 1.00000
  O10 O 0.50501 0.50544 0.80148 1.00000
  O11 O 0.98570 0.35513 0.09282 1.00000
  O12 O 0.77621 0.28567 0.38975 1.00000
  O13 O 0.27672 0.77183 0.88587 1.00000
  O14 O 0.41675 0.27974 0.80378 1.00000
  O15 O 0.03719 0.01092 0.30896 1.00000
  O16 O 0.61732 0.47075 0.12814 1.00000
  O17 O 0.98908 0.96281 0.80896 1.00000
  O18 O 0.71433 0.22379 0.88975 1.00000
  O19 O 0.03880 0.48311 0.53788 1.00000
  O20 O 0.85684 0.68359 0.58893 1.00000
  O21 O 0.09216 0.93879 0.62451 1.00000
  O22 O 0.59536 0.14443 0.14896 1.00000
  O23 O 0.31641 0.14316 0.08893 1.00000
  O24 O 0.64487 0.01430 0.59282 1.00000
  O25 O 0.19226 0.07650 0.77636 1.00000
  O26 O 0.72026 0.58325 0.30378 1.00000
  O27 O 0.84851 0.65901 0.00864 1.00000
  O28 O 0.06121 0.90784 0.12451 1.00000
  O29 O 0.34099 0.15149 0.50864 1.00000
  O30 O 0.55344 0.90800 0.29161 1.00000
  O31 O 0.03514 0.47409 0.27018 1.00000
  O32 O 0.49456 0.49499 0.30148 1.00000

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