Navigation

HEAS Data Platform · Materials Science Database

Be(NF2)2

Alexandria ALEX

Alex-ID: agm005229358 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Be(NF2)2
Alex-ID
agm005229358
Elements
3
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
490.75
ų
Cell a
5.9427
Å
Cell b
7.9090
Å
Cell c
10.4414
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be(NF2)2
Be
4.00 · 14.3%
N
8.00 · 28.6%
F
16.00 · 57.1%

Energy & Stability

Energy above hull
1.0066
eV/atom
Formation energy
-0.8745
eV/atom
Corrected total energy
-125.7382
eV
Raw total energy
-125.7382
eV

Electronic Structure

Indirect band gap
0.9760
eV
Direct band gap
0.9760
eV
DOS at Fermi level
-0.2017
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

AB2C4_861_spg62

Decomposition

NF3 N2 BeF2

Computed at

2023-05-11 09:47:12.103184

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: agm005229358).

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 agm005229358
data_agm005229358
_cell_length_a     5.94265
_cell_length_b     7.90901
_cell_length_c     10.44135
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       490.74859
_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 0.75000 0.55816 0.58327 1.00000
  Be2 Be 0.75000 0.05816 0.91673 1.00000
  Be3 Be 0.25000 0.44184 0.41673 1.00000
  Be4 Be 0.25000 0.94184 0.08327 1.00000
  N1 N 0.75000 0.32790 0.64401 1.00000
  N2 N 0.75000 0.82790 0.85599 1.00000
  N3 N 0.25000 0.67210 0.35599 1.00000
  N4 N 0.25000 0.17210 0.14401 1.00000
  N5 N 0.75000 0.96871 0.34328 1.00000
  N6 N 0.75000 0.46871 0.15672 1.00000
  N7 N 0.25000 0.03129 0.65672 1.00000
  N8 N 0.25000 0.53129 0.84328 1.00000
  F1 F 0.75000 0.18260 0.58464 1.00000
  F2 F 0.75000 0.68260 0.91536 1.00000
  F3 F 0.25000 0.81740 0.41536 1.00000
  F4 F 0.25000 0.31740 0.08464 1.00000
  F5 F 0.75000 0.79962 0.33458 1.00000
  F6 F 0.75000 0.29962 0.16542 1.00000
  F7 F 0.25000 0.20038 0.66542 1.00000
  F8 F 0.25000 0.70038 0.83458 1.00000
  F9 F 0.52607 0.62089 0.59146 1.00000
  F10 F 0.97393 0.12089 0.90854 1.00000
  F11 F 0.02607 0.37911 0.40854 1.00000
  F12 F 0.47393 0.87911 0.09146 1.00000
  F13 F 0.47393 0.37911 0.40854 1.00000
  F14 F 0.02607 0.87911 0.09146 1.00000
  F15 F 0.97393 0.62089 0.59146 1.00000
  F16 F 0.52607 0.12089 0.90854 1.00000
Get direct link