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Be2Cd3

Alexandria ALEX

Alex-ID: agm005508288 · Space group: Fdd2 (#43)

Basic Information

Formula
Be2Cd3
Alex-ID
agm005508288
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
169.92
ų
Cell a
11.9346
Å
Cell b
10.4834
Å
Cell c
6.0343
Å
α angle
88.24
°
β angle
61.40
°
γ angle
30.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Cd3
Be
4.00 · 40.0%
Cd
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3463
eV/atom
Formation energy
0.3463
eV/atom
Corrected total energy
-16.9833
eV
Raw total energy
-16.9833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0443
eV
DOS at Fermi level
2.2995
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_497_spg43

Decomposition

Cd Be

Computed at

2023-03-19 17:03:54.074563

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: agm005508288).

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 agm005508288
data_agm005508288
_cell_length_a     11.93464
_cell_length_b     10.48339
_cell_length_c     6.03431
_cell_angle_alpha  88.24325
_cell_angle_beta   61.40047
_cell_angle_gamma  30.35628
_cell_volume       169.91561
_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 0.70873 0.34366 0.67120 1.00000
  Be2 Be 0.27641 0.67120 0.34366 1.00000
  Be3 Be 0.90634 0.54127 0.97359 1.00000
  Be4 Be 0.57880 0.97359 0.54127 1.00000
  Cd1 Cd 0.44551 0.77107 0.19286 1.00000
  Cd2 Cd 0.59056 0.19286 0.77107 1.00000
  Cd3 Cd 0.47893 0.80449 0.65944 1.00000
  Cd4 Cd 0.05714 0.65944 0.80449 1.00000
  Cd5 Cd 0.97878 0.02122 0.02122 1.00000
  Cd6 Cd 0.22878 0.27122 0.27122 1.00000
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