Navigation

HEAS Data Platform · Materials Science Database

BeCd3

Alexandria ALEX

Alex-ID: agm005498191 · Space group: Cmcm (#63)

Basic Information

Formula
BeCd3
Alex-ID
agm005498191
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
159.34
ų
Cell a
6.5695
Å
Cell b
6.5695
Å
Cell c
3.9642
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeCd3
Be
2.00 · 25.0%
Cd
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2641
eV/atom
Formation energy
0.2641
eV/atom
Corrected total energy
-10.8807
eV
Raw total energy
-10.8807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1698
eV
DOS at Fermi level
2.6251
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1002_spg63

Decomposition

Cd Be

Computed at

2023-03-18 09:02:22.798072

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: agm005498191).

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 agm005498191
data_agm005498191
_cell_length_a     6.56947
_cell_length_b     6.56947
_cell_length_c     3.96423
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.35549
_cell_volume       159.34111
_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 0.53922 0.46078 0.25000 1.00000
  Be2 Be 0.46078 0.53922 0.75000 1.00000
  Cd1 Cd 0.10073 0.89927 0.25000 1.00000
  Cd2 Cd 0.55623 0.85178 0.25000 1.00000
  Cd3 Cd 0.14822 0.44377 0.25000 1.00000
  Cd4 Cd 0.89927 0.10073 0.75000 1.00000
  Cd5 Cd 0.44377 0.14822 0.75000 1.00000
  Cd6 Cd 0.85178 0.55623 0.75000 1.00000
Get direct link