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Be2CdAg2Au5

Alexandria ALEX

Alex-ID: agm005136124 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Be2CdAg2Au5
Alex-ID
agm005136124
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
335.71
ų
Cell a
3.4813
Å
Cell b
9.8200
Å
Cell c
9.8200
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2CdAg2Au5
Be
4.00 · 20.0%
Cd
2.00 · 10.0%
Ag
4.00 · 20.0%
Au
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0583
eV/atom
Formation energy
-0.0720
eV/atom
Corrected total energy
-62.3702
eV
Raw total energy
-62.3702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0470
eV
DOS at Fermi level
4.6923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Be2CdAu5 BeAgAu2 CdAg2Au

Computed at

2023-03-24 10:23:18.597163

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: agm005136124).

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 agm005136124
data_agm005136124
_cell_length_a     3.48132
_cell_length_b     9.82004
_cell_length_c     9.82004
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       335.71477
_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 0.12366 0.62366 1.00000
  Be2 Be 0.00000 0.87634 0.37634 1.00000
  Be3 Be 0.00000 0.62366 0.87634 1.00000
  Be4 Be 0.00000 0.37634 0.12366 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.67515 0.17515 1.00000
  Ag2 Ag 0.00000 0.32485 0.82485 1.00000
  Ag3 Ag 0.00000 0.17515 0.32485 1.00000
  Ag4 Ag 0.00000 0.82485 0.67515 1.00000
  Au1 Au 0.50000 0.21433 0.07355 1.00000
  Au2 Au 0.50000 0.78567 0.92645 1.00000
  Au3 Au 0.50000 0.07355 0.78567 1.00000
  Au4 Au 0.50000 0.71433 0.42645 1.00000
  Au5 Au 0.50000 0.92645 0.21433 1.00000
  Au6 Au 0.50000 0.28567 0.57355 1.00000
  Au7 Au 0.50000 0.57355 0.71433 1.00000
  Au8 Au 0.50000 0.42645 0.28567 1.00000
  Au9 Au 0.50000 0.50000 0.00000 1.00000
  Au10 Au 0.50000 0.00000 0.50000 1.00000
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