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BeN

Alexandria ALEX

Alex-ID: agm004450461 · Space group: Pmmn (#59)

Basic Information

Formula
BeN
Alex-ID
agm004450461
Elements
2
Sites
12
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
94.99
ų
Cell a
2.8455
Å
Cell b
4.8481
Å
Cell c
6.8857
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeN
Be
6.00 · 50.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.4331
eV/atom
Formation energy
-0.5960
eV/atom
Corrected total energy
-77.2236
eV
Raw total energy
-77.2236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
3.6371
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB_2473_spg59

Decomposition

Be3N2 N2

Computed at

2022-05-29 13:44:44.403206

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: agm004450461).

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 agm004450461
data_agm004450461
_cell_length_a     2.84548
_cell_length_b     4.84805
_cell_length_c     6.88566
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       94.98782
_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 0.00000 0.85269 0.66576 1.00000
  Be2 Be 0.50000 0.14731 0.83424 1.00000
  Be3 Be 0.50000 0.14731 0.16576 1.00000
  Be4 Be 0.00000 0.85269 0.33424 1.00000
  Be5 Be 0.00000 0.54817 0.00000 1.00000
  Be6 Be 0.50000 0.45183 0.50000 1.00000
  N1 N 0.00000 0.90743 0.90197 1.00000
  N2 N 0.50000 0.09257 0.59803 1.00000
  N3 N 0.50000 0.09257 0.40197 1.00000
  N4 N 0.00000 0.90743 0.09803 1.00000
  N5 N 0.00000 0.61247 0.50000 1.00000
  N6 N 0.50000 0.38753 0.00000 1.00000
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