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BeC2N

Alexandria ALEX

Alex-ID: agm002016469 · Space group: R3m (#160)

Basic Information

Formula
BeC2N
Alex-ID
agm002016469
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
26.44
ų
Cell a
2.5788
Å
Cell b
2.5737
Å
Cell c
4.8340
Å
α angle
105.34
°
β angle
90.00
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeC2N
Be
1.00 · 25.0%
C
2.00 · 50.0%
N
1.00 · 25.0%

Energy & Stability

Energy above hull
0.6493
eV/atom
Formation energy
0.1013
eV/atom
Corrected total energy
-29.7213
eV
Raw total energy
-29.7213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4433
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_137_spg160

Decomposition

BeCN2 C Be3N2

Computed at

2021-09-17 13:15:29

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: agm002016469).

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 agm002016469
data_agm002016469
_cell_length_a     2.57876
_cell_length_b     2.57366
_cell_length_c     4.83396
_cell_angle_alpha  105.34459
_cell_angle_beta   90.00245
_cell_angle_gamma  59.93904
_cell_volume       26.43747
_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 0.56716 0.88809 0.82481 1.00000
  C1 C 0.43760 0.14708 0.21134 1.00000
  C2 C 0.06172 0.89889 0.34202 1.00000
  N1 N 0.95944 0.10348 0.64488 1.00000
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