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Be2Cd

Alexandria ALEX

Alex-ID: agm005479217 · Space group: C2/m (#12)

Basic Information

Formula
Be2Cd
Alex-ID
agm005479217
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
85.14
ų
Cell a
4.1517
Å
Cell b
4.1517
Å
Cell c
8.1927
Å
α angle
86.67
°
β angle
86.67
°
γ angle
37.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Cd
Be
4.00 · 66.7%
Cd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2865
eV/atom
Formation energy
0.2865
eV/atom
Corrected total energy
-15.0328
eV
Raw total energy
-15.0328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2313
eV
DOS at Fermi level
1.0872
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2737_spg12

Decomposition

Cd Be

Computed at

2023-03-18 06:58:16.974151

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: agm005479217).

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 agm005479217
data_agm005479217
_cell_length_a     4.15171
_cell_length_b     4.15171
_cell_length_c     8.19268
_cell_angle_alpha  86.66515
_cell_angle_beta   86.66515
_cell_angle_gamma  37.16095
_cell_volume       85.14078
_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 0.83539 0.83539 0.56822 1.00000
  Be2 Be 0.45204 0.45204 0.37276 1.00000
  Be3 Be 0.54796 0.54796 0.62724 1.00000
  Be4 Be 0.16461 0.16461 0.43178 1.00000
  Cd1 Cd 0.23061 0.23061 0.83919 1.00000
  Cd2 Cd 0.76939 0.76939 0.16081 1.00000
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