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Be5C

Alexandria ALEX

Alex-ID: agm005451384 · Space group: P-62m (#189)

Basic Information

Formula
Be5C
Alex-ID
agm005451384
Elements
2
Sites
6
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
46.91
ų
Cell a
3.6135
Å
Cell b
3.6135
Å
Cell c
4.1488
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be5C
Be
5.00 · 83.3%
C
1.00 · 16.7%

Energy & Stability

Energy above hull
0.7342
eV/atom
Formation energy
0.6136
eV/atom
Corrected total energy
-24.1732
eV
Raw total energy
-24.1732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.5027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_224_spg191

Decomposition

Be2C Be

Computed at

2023-03-18 07:19:58.745605

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: agm005451384).

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 agm005451384
data_agm005451384
_cell_length_a     3.61349
_cell_length_b     3.61349
_cell_length_c     4.14883
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       46.91472
_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 0.67197 0.00000 0.00000 1.00000
  Be2 Be 0.32803 0.32803 0.00000 1.00000
  Be3 Be 0.00000 0.67197 0.00000 1.00000
  Be4 Be 0.66667 0.33333 0.50000 1.00000
  Be5 Be 0.33333 0.66667 0.50000 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
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