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Be2Cd

Alexandria ALEX

Alex-ID: agm005433643 · Space group: Cm (#8)

Basic Information

Formula
Be2Cd
Alex-ID
agm005433643
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
78.37
ų
Cell a
4.7270
Å
Cell b
4.7270
Å
Cell c
6.2082
Å
α angle
85.21
°
β angle
85.21
°
γ angle
34.55
°

Composition

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

Energy & Stability

Energy above hull
0.3940
eV/atom
Formation energy
0.3940
eV/atom
Corrected total energy
-14.3878
eV
Raw total energy
-14.3878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3175
eV
DOS at Fermi level
0.7910
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1946_spg8

Decomposition

Cd Be

Computed at

2023-03-18 06:55:17.131960

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: agm005433643).

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 agm005433643
data_agm005433643
_cell_length_a     4.72703
_cell_length_b     4.72703
_cell_length_c     6.20821
_cell_angle_alpha  85.20562
_cell_angle_beta   85.20562
_cell_angle_gamma  34.54762
_cell_volume       78.36570
_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 0.04099 0.04099 0.89396 1.00000
  Be2 Be 0.67375 0.67375 0.66994 1.00000
  Be3 Be 0.28511 0.28511 0.42735 1.00000
  Be4 Be 0.39140 0.39140 0.73154 1.00000
  Cd1 Cd 0.01513 0.01513 0.37870 1.00000
  Cd2 Cd 0.76029 0.76029 0.06519 1.00000
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