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CaBe2

Alexandria ALEX

Alex-ID: agm005444591 · Space group: Cmcm (#63)

Basic Information

Formula
CaBe2
Alex-ID
agm005444591
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
119.66
ų
Cell a
8.1944
Å
Cell b
8.1944
Å
Cell c
3.8225
Å
α angle
90.00
°
β angle
90.00
°
γ angle
152.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaBe2
Ca
2.00 · 33.3%
Be
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4309
eV/atom
Formation energy
0.3590
eV/atom
Corrected total energy
-16.7551
eV
Raw total energy
-16.7551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
1.8448
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1022_spg63

Decomposition

CaBe13 Ca

Computed at

2023-03-18 07:09:01.418936

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: agm005444591).

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 agm005444591
data_agm005444591
_cell_length_a     8.19438
_cell_length_b     8.19438
_cell_length_c     3.82249
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  152.21280
_cell_volume       119.65792
_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 0.34446 0.65554 0.75000 1.00000
  Ca2 Ca 0.65554 0.34446 0.25000 1.00000
  Be1 Be 0.51647 0.48353 0.75000 1.00000
  Be2 Be 0.03760 0.96240 0.75000 1.00000
  Be3 Be 0.96240 0.03760 0.25000 1.00000
  Be4 Be 0.48353 0.51647 0.25000 1.00000
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