Ba4NbP4(O9F)2

Alexandria ALEX

Alex-ID: agm005244580 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ba4NbP4(O9F)2

Alex-ID

agm005244580

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

465.43

Å³

Cell a

7.1829

Cell b

7.8409

Cell c

8.4185

α angle

92.07

β angle

81.76

γ angle

83.37

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba4NbP4(O9F)2

4.00 · 13.8%

1.00 · 3.4%

4.00 · 13.8%

18.00 · 62.1%

2.00 · 6.9%

Energy & Stability

Energy above hull

0.2037

eV/atom

Formation energy

-2.8057

eV/atom

Corrected total energy

-212.8530

Raw total energy

-200.2118

Electronic Structure

Indirect band gap

0.0939

Direct band gap

0.1147

DOS at Fermi level

6.4929

Total magnetisation

5.0316

μB

Additional Information

Prototype ID

AB2C4D4E18_2_spg2

Decomposition

BaPO3F BaO10 Ba(OF)2 Ba2P2O7 NbPO5

Computed at

2023-05-13 00:08:03.800865

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: agm005244580).

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 agm005244580
data_agm005244580
_cell_length_a     7.18291
_cell_length_b     7.84086
_cell_length_c     8.41848
_cell_angle_alpha  92.06912
_cell_angle_beta   81.76231
_cell_angle_gamma  83.36688
_cell_volume       465.42851
_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 0.59527 0.09790 0.74588 1.00000
  Ba2 Ba 0.68930 0.36985 0.29535 1.00000
  Ba3 Ba 0.31070 0.63015 0.70465 1.00000
  Ba4 Ba 0.40473 0.90210 0.25412 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  P1 P 0.76802 0.66335 0.91022 1.00000
  P2 P 0.90350 0.83368 0.37608 1.00000
  P3 P 0.09650 0.16632 0.62392 1.00000
  P4 P 0.23198 0.33665 0.08978 1.00000
  O1 O 0.83550 0.46941 0.86506 1.00000
  O2 O 0.01730 0.90055 0.22257 1.00000
  O3 O 0.94627 0.76426 0.90505 1.00000
  O4 O 0.03238 0.81739 0.50843 1.00000
  O5 O 0.73547 0.06635 0.05738 1.00000
  O6 O 0.66754 0.65401 0.08377 1.00000
  O7 O 0.71205 0.94243 0.42304 1.00000
  O8 O 0.63420 0.74626 0.80087 1.00000
  O9 O 0.88416 0.63979 0.34694 1.00000
  O10 O 0.11584 0.36021 0.65306 1.00000
  O11 O 0.36580 0.25374 0.19913 1.00000
  O12 O 0.28795 0.05757 0.57696 1.00000
  O13 O 0.33246 0.34599 0.91623 1.00000
  O14 O 0.26453 0.93365 0.94262 1.00000
  O15 O 0.96762 0.18261 0.49157 1.00000
  O16 O 0.05373 0.23574 0.09495 1.00000
  O17 O 0.98270 0.09945 0.77743 1.00000
  O18 O 0.16450 0.53059 0.13494 1.00000
  F1 F 0.55733 0.36452 0.59177 1.00000
  F2 F 0.44267 0.63548 0.40823 1.00000

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