Ba2NaTaN3F

Alexandria ALEX

Alex-ID: agm010874336 · Space group: Pbca (#61)

Alexandria Database API

Basic Information

Formula

Ba2NaTaN3F

Alex-ID

agm010874336

Elements

Sites

Space group

Pbca (#61)

Crystal system

orthorhombic

Volume

1,182.26

Å³

Cell a

5.9748

Cell b

11.4179

Cell c

17.3302

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba2NaTaN3F

16.00 · 25.0%

8.00 · 12.5%

24.00 · 37.5%

8.00 · 12.5%

Energy & Stability

Energy above hull

0.0388

eV/atom

Formation energy

-1.6486

eV/atom

Corrected total energy

-443.8717

Raw total energy

-443.8717

Electronic Structure

Indirect band gap

2.1965

Direct band gap

2.1965

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABCD2E3_13_spg61

Decomposition

Ba2TaN3 NaF

Computed at

2024-08-25 00:05:41.548216

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: agm010874336).

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

Loading 3D structure…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010874336
data_agm010874336
_cell_length_a     5.97481
_cell_length_b     11.41794
_cell_length_c     17.33016
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1182.26429
_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 0.71704 0.13132 0.21628 1.00000
  Ba2 Ba 0.28296 0.36868 0.71628 1.00000
  Ba3 Ba 0.78296 0.63132 0.78372 1.00000
  Ba4 Ba 0.21704 0.86868 0.28372 1.00000
  Ba5 Ba 0.28296 0.86868 0.78372 1.00000
  Ba6 Ba 0.71704 0.63132 0.28372 1.00000
  Ba7 Ba 0.21704 0.36868 0.21628 1.00000
  Ba8 Ba 0.78296 0.13132 0.71628 1.00000
  Ba9 Ba 0.80442 0.95888 0.90840 1.00000
  Ba10 Ba 0.19558 0.54112 0.40840 1.00000
  Ba11 Ba 0.69558 0.45888 0.09160 1.00000
  Ba12 Ba 0.30442 0.04112 0.59160 1.00000
  Ba13 Ba 0.19558 0.04112 0.09160 1.00000
  Ba14 Ba 0.80442 0.45888 0.59160 1.00000
  Ba15 Ba 0.30442 0.54112 0.90840 1.00000
  Ba16 Ba 0.69558 0.95888 0.40840 1.00000
  Na1 Na 0.31751 0.83165 0.98278 1.00000
  Na2 Na 0.68249 0.66835 0.48278 1.00000
  Na3 Na 0.18249 0.33165 0.01722 1.00000
  Na4 Na 0.81751 0.16835 0.51722 1.00000
  Na5 Na 0.68249 0.16835 0.01722 1.00000
  Na6 Na 0.31751 0.33165 0.51722 1.00000
  Na7 Na 0.81751 0.66835 0.98278 1.00000
  Na8 Na 0.18249 0.83165 0.48278 1.00000
  Ta1 Ta 0.66626 0.84091 0.13762 1.00000
  Ta2 Ta 0.33374 0.65909 0.63762 1.00000
  Ta3 Ta 0.83374 0.34091 0.86238 1.00000
  Ta4 Ta 0.16626 0.15909 0.36238 1.00000
  Ta5 Ta 0.33374 0.15909 0.86238 1.00000
  Ta6 Ta 0.66626 0.34091 0.36238 1.00000
  Ta7 Ta 0.16626 0.65909 0.13762 1.00000
  Ta8 Ta 0.83374 0.84091 0.63762 1.00000
  N1 N 0.68866 0.88786 0.24414 1.00000
  N2 N 0.31134 0.61214 0.74414 1.00000
  N3 N 0.81134 0.38786 0.75586 1.00000
  N4 N 0.18866 0.11214 0.25586 1.00000
  N5 N 0.31134 0.11214 0.75586 1.00000
  N6 N 0.68866 0.38786 0.25586 1.00000
  N7 N 0.18866 0.61214 0.24414 1.00000
  N8 N 0.81134 0.88786 0.74414 1.00000
  N9 N 0.74775 0.97444 0.07421 1.00000
  N10 N 0.25225 0.52556 0.57421 1.00000
  N11 N 0.75225 0.47444 0.92579 1.00000
  N12 N 0.24775 0.02556 0.42579 1.00000
  N13 N 0.25225 0.02556 0.92579 1.00000
  N14 N 0.74775 0.47444 0.42579 1.00000
  N15 N 0.24775 0.52556 0.07421 1.00000
  N16 N 0.75225 0.97444 0.57421 1.00000
  N17 N 0.33901 0.81004 0.12183 1.00000
  N18 N 0.66099 0.68996 0.62183 1.00000
  N19 N 0.16099 0.31004 0.87817 1.00000
  N20 N 0.83901 0.18996 0.37817 1.00000
  N21 N 0.66099 0.18996 0.87817 1.00000
  N22 N 0.33901 0.31004 0.37817 1.00000
  N23 N 0.83901 0.68996 0.12183 1.00000
  N24 N 0.16099 0.81004 0.62183 1.00000
  F1 F 0.56060 0.75147 0.90337 1.00000
  F2 F 0.43940 0.74853 0.40337 1.00000
  F3 F 0.93940 0.25147 0.09663 1.00000
  F4 F 0.06060 0.24853 0.59663 1.00000
  F5 F 0.43940 0.24853 0.09663 1.00000
  F6 F 0.56060 0.25147 0.59663 1.00000
  F7 F 0.06060 0.74853 0.90337 1.00000
  F8 F 0.93940 0.75147 0.40337 1.00000

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