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BeC2

Alexandria ALEX

Alex-ID: agm005515214 · Space group: Pnma (#62)

Basic Information

Formula
BeC2
Alex-ID
agm005515214
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
123.17
ų
Cell a
2.4626
Å
Cell b
3.7651
Å
Cell c
13.2844
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeC2
Be
4.00 · 33.3%
C
8.00 · 66.7%

Energy & Stability

Energy above hull
0.6752
eV/atom
Formation energy
0.5546
eV/atom
Corrected total energy
-82.0405
eV
Raw total energy
-82.0405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3112
eV
DOS at Fermi level
1.5723
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2269_spg62

Decomposition

Be2C C

Computed at

2023-03-23 06:53:55

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: agm005515214).

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 agm005515214
data_agm005515214
_cell_length_a     2.46255
_cell_length_b     3.76511
_cell_length_c     13.28444
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       123.17023
_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 0.25000 0.65803 0.37543 1.00000
  Be2 Be 0.75000 0.84197 0.87543 1.00000
  Be3 Be 0.25000 0.15803 0.12457 1.00000
  Be4 Be 0.75000 0.34197 0.62457 1.00000
  C1 C 0.25000 0.18489 0.87769 1.00000
  C2 C 0.75000 0.31511 0.37769 1.00000
  C3 C 0.25000 0.68489 0.62231 1.00000
  C4 C 0.75000 0.81511 0.12231 1.00000
  C5 C 0.25000 0.12472 0.37379 1.00000
  C6 C 0.75000 0.37528 0.87379 1.00000
  C7 C 0.25000 0.62472 0.12621 1.00000
  C8 C 0.75000 0.87528 0.62621 1.00000
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