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BaNbF7

Alexandria ALEX

Alex-ID: agm024142501 · Space group: P2_1/m (#11)

Basic Information

Formula
BaNbF7
Alex-ID
agm024142501
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
276.86
ų
Cell a
7.6057
Å
Cell b
5.1246
Å
Cell c
7.1234
Å
α angle
85.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNbF7
Ba
2.00 · 11.1%
Nb
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.7465
eV/atom
Corrected total energy
-111.3101
eV
Raw total energy
-111.3101
eV

Electronic Structure

Indirect band gap
4.5203
eV
Direct band gap
4.5658
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

ABC7_12_spg11

Decomposition

BaNbF7

Computed at

2024-09-13 15:04:30.398640

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: agm024142501).

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 agm024142501
data_agm024142501
_cell_length_a     7.60570
_cell_length_b     5.12458
_cell_length_c     7.12344
_cell_angle_alpha  85.70548
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.86404
_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 0.25000 0.02969 0.68618 1.00000
  Ba2 Ba 0.75000 0.97031 0.31382 1.00000
  Nb1 Nb 0.25000 0.46065 0.21914 1.00000
  Nb2 Nb 0.75000 0.53935 0.78086 1.00000
  F1 F 0.25000 0.64031 0.96167 1.00000
  F2 F 0.53513 0.33286 0.78155 1.00000
  F3 F 0.75000 0.35969 0.03833 1.00000
  F4 F 0.03513 0.66714 0.21845 1.00000
  F5 F 0.25000 0.17418 0.05199 1.00000
  F6 F 0.08007 0.19686 0.35231 1.00000
  F7 F 0.41993 0.19686 0.35231 1.00000
  F8 F 0.58007 0.80314 0.64769 1.00000
  F9 F 0.96487 0.33286 0.78155 1.00000
  F10 F 0.75000 0.82582 0.94801 1.00000
  F11 F 0.46487 0.66714 0.21845 1.00000
  F12 F 0.75000 0.42717 0.51304 1.00000
  F13 F 0.91993 0.80314 0.64769 1.00000
  F14 F 0.25000 0.57283 0.48696 1.00000
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