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BeCd8

Alexandria ALEX

Alex-ID: agm005503773 · Space group: I4/mmm (#139)

Basic Information

Formula
BeCd8
Alex-ID
agm005503773
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
188.52
ų
Cell a
6.9108
Å
Cell b
6.9108
Å
Cell c
6.9108
Å
α angle
95.79
°
β angle
95.79
°
γ angle
142.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeCd8
Be
1.00 · 11.1%
Cd
8.00 · 88.9%

Energy & Stability

Energy above hull
0.1800
eV/atom
Formation energy
0.1800
eV/atom
Corrected total energy
-9.4949
eV
Raw total energy
-9.4949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
3.8605
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

Cd Be

Computed at

2023-03-19 12:00:37.559280

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: agm005503773).

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 agm005503773
data_agm005503773
_cell_length_a     6.91079
_cell_length_b     6.91079
_cell_length_c     6.91079
_cell_angle_alpha  95.79065
_cell_angle_beta   95.79065
_cell_angle_gamma  142.95971
_cell_volume       188.51962
_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 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.34034 0.65966 0.00000 1.00000
  Cd2 Cd 0.65966 0.34034 0.00000 1.00000
  Cd3 Cd 0.00000 0.32496 0.32496 1.00000
  Cd4 Cd 0.65966 0.65966 0.31933 1.00000
  Cd5 Cd 0.32496 0.00000 0.32496 1.00000
  Cd6 Cd 0.34034 0.34034 0.68067 1.00000
  Cd7 Cd 0.00000 0.67504 0.67504 1.00000
  Cd8 Cd 0.67504 0.00000 0.67504 1.00000
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