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Be5C4

Alexandria ALEX

Alex-ID: agm005504029 · Space group: I4/mmm (#139)

Basic Information

Formula
Be5C4
Alex-ID
agm005504029
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
71.12
ų
Cell a
5.0801
Å
Cell b
5.0801
Å
Cell c
5.0801
Å
α angle
95.08
°
β angle
95.08
°
γ angle
145.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be5C4
Be
5.00 · 55.6%
C
4.00 · 44.4%

Energy & Stability

Energy above hull
1.3974
eV/atom
Formation energy
1.1964
eV/atom
Corrected total energy
-44.7591
eV
Raw total energy
-44.7591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2349
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Be2C C

Computed at

2023-03-19 11:55:45.938344

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: agm005504029).

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 agm005504029
data_agm005504029
_cell_length_a     5.08014
_cell_length_b     5.08014
_cell_length_c     5.08014
_cell_angle_alpha  95.08125
_cell_angle_beta   95.08125
_cell_angle_gamma  145.37245
_cell_volume       71.12479
_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 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.66969 0.33031 0.00000 1.00000
  Be3 Be 0.33031 0.66969 0.00000 1.00000
  Be4 Be 0.33031 0.33031 0.66062 1.00000
  Be5 Be 0.66969 0.66969 0.33938 1.00000
  C1 C 0.75398 0.00000 0.75398 1.00000
  C2 C 0.24602 0.00000 0.24602 1.00000
  C3 C 0.00000 0.24602 0.24602 1.00000
  C4 C 0.00000 0.75398 0.75398 1.00000
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