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HEAS Data Platform · Materials Science Database

Ba4NaN2

Alexandria ALEX

Alex-ID: agm003454694 · Space group: Cmcm (#63)

Basic Information

Formula
Ba4NaN2
Alex-ID
agm003454694
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
472.84
ų
Cell a
4.2395
Å
Cell b
7.5477
Å
Cell c
15.3965
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4NaN2
Ba
8.00 · 57.1%
Na
2.00 · 14.3%
N
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2020
eV/atom
Formation energy
-0.2517
eV/atom
Corrected total energy
-53.3535
eV
Raw total energy
-53.3535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.4917
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB2C4_972_spg63

Decomposition

Ba14Na15N6 Ba2N BaN2

Computed at

2022-02-18 07:39:04.881817

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: agm003454694).

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…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003454694
data_agm003454694
_cell_length_a     4.23955
_cell_length_b     7.54765
_cell_length_c     15.39654
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.31107
_cell_volume       472.83856
_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 0.75415 0.50831 0.09317 1.00000
  Ba2 Ba 0.75415 0.50831 0.40683 1.00000
  Ba3 Ba 0.24585 0.49169 0.90683 1.00000
  Ba4 Ba 0.24585 0.49169 0.59317 1.00000
  Ba5 Ba 0.90295 0.80591 0.75000 1.00000
  Ba6 Ba 0.09705 0.19409 0.25000 1.00000
  Ba7 Ba 0.50000 0.00000 0.00000 1.00000
  Ba8 Ba 0.50000 0.00000 0.50000 1.00000
  Na1 Na 0.61193 0.22386 0.75000 1.00000
  Na2 Na 0.38807 0.77614 0.25000 1.00000
  N1 N 0.14249 0.28497 0.43694 1.00000
  N2 N 0.85751 0.71503 0.93694 1.00000
  N3 N 0.14249 0.28497 0.06306 1.00000
  N4 N 0.85751 0.71503 0.56306 1.00000
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