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Be2ZnCu5Ag2

Alexandria ALEX

Alex-ID: agm005138674 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Be2ZnCu5Ag2
Alex-ID
agm005138674
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
253.92
ų
Cell a
3.4923
Å
Cell b
8.5271
Å
Cell c
8.5271
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2ZnCu5Ag2
Be
4.00 · 20.0%
Zn
2.00 · 10.0%
Cu
10.00 · 50.0%
Ag
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1173
eV/atom
Formation energy
0.0669
eV/atom
Corrected total energy
-69.1284
eV
Raw total energy
-69.1284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3717
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

ZnAg2 Cu Be2Cu

Computed at

2022-07-14 15:12:42.373461

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: agm005138674).

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 agm005138674
data_agm005138674
_cell_length_a     3.49227
_cell_length_b     8.52705
_cell_length_c     8.52705
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       253.92481
_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 0.11895 0.61895 1.00000
  Be2 Be 0.00000 0.88105 0.38105 1.00000
  Be3 Be 0.00000 0.61895 0.88105 1.00000
  Be4 Be 0.00000 0.38105 0.11895 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.50000 0.20834 0.07124 1.00000
  Cu2 Cu 0.50000 0.79166 0.92876 1.00000
  Cu3 Cu 0.50000 0.07124 0.79166 1.00000
  Cu4 Cu 0.50000 0.70834 0.42876 1.00000
  Cu5 Cu 0.50000 0.92876 0.20834 1.00000
  Cu6 Cu 0.50000 0.29166 0.57124 1.00000
  Cu7 Cu 0.50000 0.57124 0.70834 1.00000
  Cu8 Cu 0.50000 0.42876 0.29166 1.00000
  Cu9 Cu 0.50000 0.50000 0.00000 1.00000
  Cu10 Cu 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.67540 0.17540 1.00000
  Ag2 Ag 0.00000 0.32460 0.82460 1.00000
  Ag3 Ag 0.00000 0.17540 0.32460 1.00000
  Ag4 Ag 0.00000 0.82460 0.67540 1.00000
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