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Ca2Be3

Alexandria ALEX

Alex-ID: agm005408760 · Space group: R-3m (#166)

Basic Information

Formula
Ca2Be3
Alex-ID
agm005408760
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
106.00
ų
Cell a
8.1468
Å
Cell b
8.1468
Å
Cell c
8.1468
Å
α angle
28.10
°
β angle
28.10
°
γ angle
28.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Be3
Ca
2.00 · 40.0%
Be
3.00 · 60.0%

Energy & Stability

Energy above hull
0.5525
eV/atom
Formation energy
0.4878
eV/atom
Corrected total energy
-12.7439
eV
Raw total energy
-12.7439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5355
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3_83_spg166

Decomposition

CaBe13 Ca

Computed at

2023-03-17 10:32:33.174781

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: agm005408760).

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 agm005408760
data_agm005408760
_cell_length_a     8.14675
_cell_length_b     8.14675
_cell_length_c     8.14675
_cell_angle_alpha  28.10473
_cell_angle_beta   28.10473
_cell_angle_gamma  28.10473
_cell_volume       105.99727
_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
  Ca1 Ca 0.41525 0.41525 0.41525 1.00000
  Ca2 Ca 0.58475 0.58475 0.58475 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.83539 0.83539 0.83539 1.00000
  Be3 Be 0.16461 0.16461 0.16461 1.00000
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