Navigation

HEAS Data Platform · Materials Science Database

Ba5B(N2F)2

Alexandria ALEX

Alex-ID: agm004680449 · Space group: Amm2 (#38)

Basic Information

Formula
Ba5B(N2F)2
Alex-ID
agm004680449
Elements
4
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
241.94
ų
Cell a
6.4545
Å
Cell b
5.7202
Å
Cell c
7.9367
Å
α angle
90.00
°
β angle
90.00
°
γ angle
124.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5B(N2F)2
Ba
5.00 · 41.7%
B
1.00 · 8.3%
N
4.00 · 33.3%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.4972
eV/atom
Formation energy
-1.2199
eV/atom
Corrected total energy
-65.5815
eV
Raw total energy
-65.5815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
3.1033
Total magnetisation
1.0020
μB

Additional Information

Prototype ID

AB2C4D5_22_spg38

Decomposition

Ba2N BaN2 Ba3(BN2)2 BaF2

Computed at

2022-06-22 21:37:33.278911

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: agm004680449).

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 agm004680449
data_agm004680449
_cell_length_a     6.45453
_cell_length_b     5.72022
_cell_length_c     7.93673
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  124.34574
_cell_volume       241.94354
_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 0.09629 0.37740 0.20932 1.00000
  Ba2 Ba 0.43854 0.00000 0.50000 1.00000
  Ba3 Ba 0.09629 0.37740 0.79068 1.00000
  Ba4 Ba 0.71890 0.62260 0.79068 1.00000
  Ba5 Ba 0.71890 0.62260 0.20932 1.00000
  B1 B 0.39541 1.00000 0.00000 1.00000
  N1 N 0.55211 1.00000 0.16895 1.00000
  N2 N 0.55211 1.00000 0.83105 1.00000
  N3 N 0.38192 0.27201 0.00000 1.00000
  N4 N 0.10991 0.72799 0.00000 1.00000
  F1 F 0.93789 0.53052 0.50000 1.00000
  F2 F 0.40737 0.46948 0.50000 1.00000
Get direct link