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Be3C2

Alexandria ALEX

Alex-ID: agm005508145 · Space group: Fdd2 (#43)

Basic Information

Formula
Be3C2
Alex-ID
agm005508145
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
77.75
ų
Cell a
5.0389
Å
Cell b
4.9902
Å
Cell c
4.4692
Å
α angle
64.10
°
β angle
62.98
°
γ angle
52.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3C2
Be
6.00 · 60.0%
C
4.00 · 40.0%

Energy & Stability

Energy above hull
0.6448
eV/atom
Formation energy
0.4277
eV/atom
Corrected total energy
-54.9754
eV
Raw total energy
-54.9754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
2.2570
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3_71_spg43

Decomposition

Be2C C

Computed at

2023-03-19 16:47:49.107398

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: agm005508145).

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 agm005508145
data_agm005508145
_cell_length_a     5.03892
_cell_length_b     4.99020
_cell_length_c     4.46922
_cell_angle_alpha  64.09718
_cell_angle_beta   62.97899
_cell_angle_gamma  52.92383
_cell_volume       77.74541
_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 0.37576 0.35195 0.64210 1.00000
  Be2 Be 0.63018 0.64210 0.35195 1.00000
  Be3 Be 0.89805 0.87424 0.61982 1.00000
  Be4 Be 0.60790 0.61982 0.87424 1.00000
  Be5 Be 0.96405 0.03595 0.03595 1.00000
  Be6 Be 0.21405 0.28595 0.28595 1.00000
  C1 C 0.26485 0.70652 0.26347 1.00000
  C2 C 0.76516 0.26347 0.70652 1.00000
  C3 C 0.54348 0.98515 0.48484 1.00000
  C4 C 0.98653 0.48484 0.98515 1.00000
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