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BeC2

Alexandria ALEX

Alex-ID: agm005508725 · Space group: I4_1/amd (#141)

Basic Information

Formula
BeC2
Alex-ID
agm005508725
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
81.74
ų
Cell a
13.5698
Å
Cell b
13.5698
Å
Cell c
13.5698
Å
α angle
169.58
°
β angle
169.58
°
γ angle
14.76
°

Composition

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

Energy & Stability

Energy above hull
1.1158
eV/atom
Formation energy
0.9952
eV/atom
Corrected total energy
-76.7533
eV
Raw total energy
-76.7533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0748
eV
DOS at Fermi level
1.9010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1987_spg141

Decomposition

Be2C C

Computed at

2023-03-23 08:43:55

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: agm005508725).

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 agm005508725
data_agm005508725
_cell_length_a     13.56980
_cell_length_b     13.56980
_cell_length_c     13.56980
_cell_angle_alpha  169.57972
_cell_angle_beta   169.57972
_cell_angle_gamma  14.75701
_cell_volume       81.73825
_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 0.94239 0.94239 1.00000 1.00000
  Be2 Be 0.05761 0.05761 0.00000 1.00000
  Be3 Be 0.19239 0.69239 0.50000 1.00000
  Be4 Be 0.30761 0.80761 0.50000 1.00000
  C1 C 0.75582 0.75582 0.00000 1.00000
  C2 C 0.24418 0.24418 1.00000 1.00000
  C3 C 0.00582 0.50582 0.50000 1.00000
  C4 C 0.49418 0.99418 0.50000 1.00000
  C5 C 0.63947 0.63947 0.00000 1.00000
  C6 C 0.36053 0.36053 1.00000 1.00000
  C7 C 0.88947 0.38947 0.50000 1.00000
  C8 C 0.61053 0.11053 0.50000 1.00000
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