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BeNF3

Alexandria ALEX

Alex-ID: agm005282226 · Space group: Pnma (#62)

Basic Information

Formula
BeNF3
Alex-ID
agm005282226
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
273.15
ų
Cell a
4.8774
Å
Cell b
4.7957
Å
Cell c
11.6776
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeNF3
Be
4.00 · 20.0%
N
4.00 · 20.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.9382
eV/atom
Formation energy
-1.4519
eV/atom
Corrected total energy
-92.7992
eV
Raw total energy
-92.7992
eV

Electronic Structure

Indirect band gap
1.7692
eV
Direct band gap
1.7995
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2440
μB

Additional Information

Prototype ID

ABC3_4565_spg14

Decomposition

NF3 N2 BeF2

Computed at

2024-10-03 23:33:56

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: agm005282226).

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 agm005282226
data_agm005282226
_cell_length_a     4.87737
_cell_length_b     4.79574
_cell_length_c     11.67764
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       273.14726
_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
  Be1 Be 0.77115 0.75000 0.82154 1.00000
  Be2 Be 0.27115 0.75000 0.67846 1.00000
  Be3 Be 0.22885 0.25000 0.17846 1.00000
  Be4 Be 0.72885 0.25000 0.32154 1.00000
  N1 N 0.90461 0.25000 0.91759 1.00000
  N2 N 0.40461 0.25000 0.58241 1.00000
  N3 N 0.09539 0.75000 0.08241 1.00000
  N4 N 0.59539 0.75000 0.41759 1.00000
  F1 F 0.06920 0.75000 0.78108 1.00000
  F2 F 0.56920 0.75000 0.71892 1.00000
  F3 F 0.93080 0.25000 0.21892 1.00000
  F4 F 0.43080 0.25000 0.28108 1.00000
  F5 F 0.69299 0.00916 0.90280 1.00000
  F6 F 0.19299 0.49084 0.59720 1.00000
  F7 F 0.30701 0.50916 0.09720 1.00000
  F8 F 0.80701 0.99084 0.40280 1.00000
  F9 F 0.30701 0.99084 0.09720 1.00000
  F10 F 0.80701 0.50916 0.40280 1.00000
  F11 F 0.69299 0.49084 0.90280 1.00000
  F12 F 0.19299 0.00916 0.59720 1.00000
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