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InBF4

Alexandria ALEX

Alex-ID: agm005753970 · Space group: Pmn2_1 (#31)

Basic Information

Formula
InBF4
Alex-ID
agm005753970
Elements
3
Sites
12
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
220.70
ų
Cell a
5.1503
Å
Cell b
5.4963
Å
Cell c
7.7966
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InBF4
In
2.00 · 16.7%
B
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-2.8501
eV/atom
Corrected total energy
-64.4594
eV
Raw total energy
-64.4594
eV

Electronic Structure

Indirect band gap
4.6293
eV
Direct band gap
4.7308
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1261_spg31

Decomposition

InBF4

Computed at

2023-07-27 05:58:21.986562

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: agm005753970).

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 agm005753970
data_agm005753970
_cell_length_a     5.15029
_cell_length_b     5.49635
_cell_length_c     7.79655
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       220.70328
_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
  In1 In 0.21422 0.01853 0.00000 1.00000
  In2 In 0.78578 0.51853 0.50000 1.00000
  B1 B 0.69507 0.52245 1.00000 1.00000
  B2 B 0.30493 0.02245 0.50000 1.00000
  F1 F 0.41953 0.52950 1.00000 1.00000
  F2 F 0.77308 0.27373 1.00000 1.00000
  F3 F 0.79305 0.64194 0.14773 1.00000
  F4 F 0.20695 0.14194 0.35227 1.00000
  F5 F 0.22692 0.77373 0.50000 1.00000
  F6 F 0.58047 0.02950 0.50000 1.00000
  F7 F 0.20695 0.14194 0.64773 1.00000
  F8 F 0.79305 0.64194 0.85227 1.00000
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