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BeCd2Ag

Alexandria ALEX

Alex-ID: agm002799092 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
BeCd2Ag
Alex-ID
agm002799092
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
156.62
ų
Cell a
7.8097
Å
Cell b
7.8097
Å
Cell c
6.0902
Å
α angle
50.12
°
β angle
50.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeCd2Ag
Be
2.00 · 25.0%
Ag
2.00 · 25.0%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4486
eV/atom
Formation energy
0.4116
eV/atom
Corrected total energy
-13.5562
eV
Raw total energy
-13.5562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0363
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Cd2Ag Be

Computed at

2016-11-02 12:47:35

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: agm002799092).

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 agm002799092
data_agm002799092
_cell_length_a     7.80974
_cell_length_b     7.80974
_cell_length_c     6.09016
_cell_angle_alpha  50.12041
_cell_angle_beta   50.12041
_cell_angle_gamma  90.00000
_cell_volume       156.62111
_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 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
  Cd1 Cd 0.55198 0.12500 0.25000 1.00000
  Cd2 Cd 0.19802 0.62500 0.25000 1.00000
  Cd3 Cd 0.37500 0.44802 0.75000 1.00000
  Cd4 Cd 0.87500 0.80198 0.75000 1.00000
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