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HEAS Data Platform · Materials Science Database

BaNiF5

Alexandria ALEX

Alex-ID: agm005753878 · Space group: C2/c (#15)

Basic Information

Formula
BaNiF5
Alex-ID
agm005753878
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
252.29
ų
Cell a
6.0030
Å
Cell b
6.0030
Å
Cell c
8.1759
Å
α angle
69.75
°
β angle
69.75
°
γ angle
71.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNiF5
Ba
2.00 · 14.3%
Ni
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-2.8112
eV/atom
Corrected total energy
-68.9758
eV
Raw total energy
-64.6478
eV

Electronic Structure

Indirect band gap
1.9886
eV
Direct band gap
1.9886
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0977
μB

Additional Information

Prototype ID

ABC5_421_spg15

Decomposition

Ba7Ni7F34 BaNiF6

Computed at

2023-07-14 03:52:00.828893

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: agm005753878).

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 agm005753878
data_agm005753878
_cell_length_a     6.00305
_cell_length_b     6.00305
_cell_length_c     8.17593
_cell_angle_alpha  69.74740
_cell_angle_beta   69.74739
_cell_angle_gamma  71.12461
_cell_volume       252.28823
_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 0.55008 0.44992 0.25000 1.00000
  Ba2 Ba 0.44992 0.55008 0.75000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  F1 F 0.81216 0.77110 0.10777 1.00000
  F2 F 0.25508 0.71539 0.47361 1.00000
  F3 F 0.77110 0.81216 0.60777 1.00000
  F4 F 0.94023 0.05977 0.25000 1.00000
  F5 F 0.28461 0.74492 0.02639 1.00000
  F6 F 0.71539 0.25508 0.97361 1.00000
  F7 F 0.05977 0.94023 0.75000 1.00000
  F8 F 0.22890 0.18784 0.39223 1.00000
  F9 F 0.74492 0.28461 0.52639 1.00000
  F10 F 0.18784 0.22890 0.89223 1.00000
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