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BaNaSeF

Alexandria ALEX

Alex-ID: agm005203111 · Space group: P4/nmm (#129)

Basic Information

Formula
BaNaSeF
Alex-ID
agm005203111
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
200.58
ų
Cell a
4.4710
Å
Cell b
4.4710
Å
Cell c
10.0342
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNaSeF
Ba
2.00 · 25.0%
Na
2.00 · 25.0%
Se
2.00 · 25.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0460
eV/atom
Formation energy
-2.4554
eV/atom
Corrected total energy
-35.9493
eV
Raw total energy
-35.9493
eV

Electronic Structure

Indirect band gap
2.7108
eV
Direct band gap
2.7108
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_0_spg129

Decomposition

BaSe NaF

Computed at

2022-07-10 11:40:57.342725

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: agm005203111).

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 agm005203111
data_agm005203111
_cell_length_a     4.47097
_cell_length_b     4.47097
_cell_length_c     10.03420
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.57958
_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 0.00000 0.50000 0.85078 1.00000
  Ba2 Ba 0.50000 0.00000 0.14922 1.00000
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Na2 Na 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.50000 0.00000 0.68470 1.00000
  Se2 Se 0.00000 0.50000 0.31530 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.00000 0.00000 0.00000 1.00000
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