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Be3Cd2

Alexandria ALEX

Alex-ID: agm005508286 · Space group: Fdd2 (#43)

Basic Information

Formula
Be3Cd2
Alex-ID
agm005508286
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
141.75
ų
Cell a
12.0590
Å
Cell b
11.2992
Å
Cell c
4.6681
Å
α angle
87.80
°
β angle
69.44
°
γ angle
22.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3Cd2
Be
6.00 · 60.0%
Cd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4814
eV/atom
Formation energy
0.4814
eV/atom
Corrected total energy
-21.2373
eV
Raw total energy
-21.2373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2256
eV
DOS at Fermi level
2.0801
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_127_spg43

Decomposition

Cd Be

Computed at

2023-03-19 17:17:27.232458

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: agm005508286).

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 agm005508286
data_agm005508286
_cell_length_a     12.05897
_cell_length_b     11.29919
_cell_length_c     4.66812
_cell_angle_alpha  87.80281
_cell_angle_beta   69.44023
_cell_angle_gamma  22.75696
_cell_volume       141.74815
_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 0.37012 0.46622 0.51556 1.00000
  Be2 Be 0.64810 0.51556 0.46622 1.00000
  Be3 Be 0.78378 0.87988 0.60190 1.00000
  Be4 Be 0.73444 0.60190 0.87988 1.00000
  Be5 Be 0.98347 0.01653 0.01653 1.00000
  Be6 Be 0.23347 0.26653 0.26653 1.00000
  Cd1 Cd 0.65469 0.22669 0.77501 1.00000
  Cd2 Cd 0.34361 0.77501 0.22669 1.00000
  Cd3 Cd 0.02331 0.59531 0.90639 1.00000
  Cd4 Cd 0.47499 0.90639 0.59531 1.00000
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