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Ca5Be

Alexandria ALEX

Alex-ID: agm005449268 · Space group: C2/m (#12)

Basic Information

Formula
Ca5Be
Alex-ID
agm005449268
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.37
ų
Cell a
6.7907
Å
Cell b
6.7907
Å
Cell c
9.0301
Å
α angle
69.29
°
β angle
69.29
°
γ angle
33.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Be
Ca
5.00 · 83.3%
Be
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2000
eV/atom
Formation energy
0.1820
eV/atom
Corrected total energy
-12.6445
eV
Raw total energy
-12.6445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
7.3024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_26_spg12

Decomposition

CaBe13 Ca

Computed at

2023-03-18 07:40:00.859230

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: agm005449268).

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 agm005449268
data_agm005449268
_cell_length_a     6.79073
_cell_length_b     6.79073
_cell_length_c     9.03011
_cell_angle_alpha  69.28700
_cell_angle_beta   69.28700
_cell_angle_gamma  33.10251
_cell_volume       211.37355
_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 0.69518 0.69518 0.66170 1.00000
  Ca2 Ca 0.36049 0.36049 0.22720 1.00000
  Ca3 Ca 0.40214 0.40214 0.81931 1.00000
  Ca4 Ca 0.02794 0.02794 0.44439 1.00000
  Ca5 Ca 0.65350 0.65350 0.06933 1.00000
  Be1 Be 0.02743 0.02743 0.94472 1.00000
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