BeH8C2(NF)2

Alexandria ALEX

Alex-ID: agm091120135 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

BeH8C2(NF)2

Alex-ID

agm091120135

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

245.55

Å³

Cell a

5.3922

Cell b

5.3922

Cell c

8.9900

α angle

86.23

β angle

93.77

γ angle

109.53

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BeH8C2(NF)2

2.00 · 6.7%

16.00 · 53.3%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.0723

eV/atom

Formation energy

-1.0348

eV/atom

Corrected total energy

-164.7193

Raw total energy

-164.7193

Electronic Structure

Indirect band gap

6.2254

Direct band gap

6.3943

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D2E8_67_spg15

Decomposition

H4C BeH6(NF)2 C

Computed at

2025-05-27 06:57:55

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: agm091120135).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm091120135
data_agm091120135
_cell_length_a     5.39219
_cell_length_b     5.39219
_cell_length_c     8.98995
_cell_angle_alpha  86.22661
_cell_angle_beta   93.77339
_cell_angle_gamma  109.52721
_cell_volume       245.55406
_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 0.91442 0.91442 0.75000 1.00000
  Be2 Be 0.08558 0.08558 0.25000 1.00000
  H1 H 0.93606 0.73909 0.52323 1.00000
  H2 H 0.73909 0.93606 0.97677 1.00000
  H3 H 0.06394 0.26091 0.47677 1.00000
  H4 H 0.26091 0.06394 0.02323 1.00000
  H5 H 0.84751 0.50062 0.65205 1.00000
  H6 H 0.50062 0.84751 0.84795 1.00000
  H7 H 0.15249 0.49938 0.34795 1.00000
  H8 H 0.49938 0.15249 0.15205 1.00000
  H9 H 0.40783 0.55756 0.64720 1.00000
  H10 H 0.55756 0.40783 0.85280 1.00000
  H11 H 0.59217 0.44244 0.35280 1.00000
  H12 H 0.44244 0.59217 0.14720 1.00000
  H13 H 0.51965 0.79113 0.49756 1.00000
  H14 H 0.79113 0.51965 0.00244 1.00000
  H15 H 0.48035 0.20887 0.50244 1.00000
  H16 H 0.20887 0.48035 0.99756 1.00000
  C1 C 0.54065 0.61162 0.55393 1.00000
  C2 C 0.61162 0.54065 0.94607 1.00000
  C3 C 0.45935 0.38838 0.44607 1.00000
  C4 C 0.38838 0.45935 0.05393 1.00000
  N1 N 0.81691 0.67337 0.61311 1.00000
  N2 N 0.67337 0.81691 0.88689 1.00000
  N3 N 0.18309 0.32663 0.38689 1.00000
  N4 N 0.32663 0.18309 0.11311 1.00000
  F1 F 0.17904 0.91747 0.82729 1.00000
  F2 F 0.91747 0.17904 0.67271 1.00000
  F3 F 0.82096 0.08253 0.17271 1.00000
  F4 F 0.08253 0.82096 0.32729 1.00000

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