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Ca2Be

Alexandria ALEX

Alex-ID: agm005449368 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Be
Alex-ID
agm005449368
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.08
ų
Cell a
6.8719
Å
Cell b
6.8719
Å
Cell c
8.7655
Å
α angle
54.03
°
β angle
54.03
°
γ angle
32.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Be
Ca
4.00 · 66.7%
Be
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2624
eV/atom
Formation energy
0.2264
eV/atom
Corrected total energy
-14.1022
eV
Raw total energy
-14.1022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
4.7310
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_83_spg12

Decomposition

CaBe13 Ca

Computed at

2023-03-18 07:38:32.825938

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: agm005449368).

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 agm005449368
data_agm005449368
_cell_length_a     6.87195
_cell_length_b     6.87195
_cell_length_c     8.76548
_cell_angle_alpha  54.03301
_cell_angle_beta   54.03301
_cell_angle_gamma  32.97262
_cell_volume       178.07780
_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 0.68171 0.68171 0.91010 1.00000
  Ca2 Ca 0.91806 0.91806 0.37377 1.00000
  Ca3 Ca 0.08194 0.08194 0.62623 1.00000
  Ca4 Ca 0.31829 0.31829 0.08990 1.00000
  Be1 Be 0.40513 0.40513 0.64495 1.00000
  Be2 Be 0.59487 0.59487 0.35505 1.00000
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