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BaF

Alexandria ALEX

Alex-ID: agm004445248 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
BaF
Alex-ID
agm004445248
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
1,077.04
ų
Cell a
9.7493
Å
Cell b
12.6821
Å
Cell c
8.7110
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaF
Ba
16.00 · 50.0%
F
16.00 · 50.0%

Energy & Stability

Energy above hull
0.0887
eV/atom
Formation energy
-3.0461
eV/atom
Corrected total energy
-150.9670
eV
Raw total energy
-150.9670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.8696
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB_2468_spg70

Decomposition

BaF2 Ba

Computed at

2022-05-30 04:28:09.588552

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: agm004445248).

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 agm004445248
data_agm004445248
_cell_length_a     9.74930
_cell_length_b     12.68208
_cell_length_c     8.71098
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1077.03736
_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 0.22465 0.00000 0.00000 1.00000
  Ba2 Ba 0.77535 0.00000 0.00000 1.00000
  Ba3 Ba 0.02535 0.75000 0.25000 1.00000
  Ba4 Ba 0.47465 0.75000 0.25000 1.00000
  Ba5 Ba 0.22465 0.50000 0.50000 1.00000
  Ba6 Ba 0.77535 0.50000 0.50000 1.00000
  Ba7 Ba 0.02535 0.25000 0.75000 1.00000
  Ba8 Ba 0.47465 0.25000 0.75000 1.00000
  Ba9 Ba 0.72465 0.00000 0.50000 1.00000
  Ba10 Ba 0.27535 0.00000 0.50000 1.00000
  Ba11 Ba 0.52535 0.75000 0.75000 1.00000
  Ba12 Ba 0.97465 0.75000 0.75000 1.00000
  Ba13 Ba 0.72465 0.50000 0.00000 1.00000
  Ba14 Ba 0.27535 0.50000 0.00000 1.00000
  Ba15 Ba 0.52535 0.25000 0.25000 1.00000
  Ba16 Ba 0.97465 0.25000 0.25000 1.00000
  F1 F 0.00000 0.87375 0.00000 1.00000
  F2 F 0.00000 0.12625 0.00000 1.00000
  F3 F 0.25000 0.87625 0.25000 1.00000
  F4 F 0.25000 0.62375 0.25000 1.00000
  F5 F 0.00000 0.37375 0.50000 1.00000
  F6 F 0.00000 0.62625 0.50000 1.00000
  F7 F 0.25000 0.37625 0.75000 1.00000
  F8 F 0.25000 0.12375 0.75000 1.00000
  F9 F 0.50000 0.87375 0.50000 1.00000
  F10 F 0.50000 0.12625 0.50000 1.00000
  F11 F 0.75000 0.87625 0.75000 1.00000
  F12 F 0.75000 0.62375 0.75000 1.00000
  F13 F 0.50000 0.37375 0.00000 1.00000
  F14 F 0.50000 0.62625 0.00000 1.00000
  F15 F 0.75000 0.37625 0.25000 1.00000
  F16 F 0.75000 0.12375 0.25000 1.00000
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