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Zr2BeCu3

Alexandria ALEX

Alex-ID: agm005682952 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Zr2BeCu3
Alex-ID
agm005682952
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
177.16
ų
Cell a
5.0729
Å
Cell b
5.0729
Å
Cell c
7.9492
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2BeCu3
Zr
4.00 · 33.3%
Be
2.00 · 16.7%
Cu
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0762
eV/atom
Formation energy
-0.0871
eV/atom
Corrected total energy
-67.6500
eV
Raw total energy
-67.6500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

Zr3Cu8 Zr7Cu10 Zr6Be15Cu8

Computed at

2023-08-07 05:40:40.491976

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: agm005682952).

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 agm005682952
data_agm005682952
_cell_length_a     5.07288
_cell_length_b     5.07289
_cell_length_c     7.94923
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       177.16004
_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
  Zr1 Zr 0.66667 0.33333 0.45804 1.00000
  Zr2 Zr 0.33333 0.66667 0.54196 1.00000
  Zr3 Zr 0.33333 0.66667 0.95804 1.00000
  Zr4 Zr 0.66667 0.33333 0.04196 1.00000
  Be1 Be 0.00000 0.00000 0.50000 1.00000
  Be2 Be 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.16421 0.32841 0.25000 1.00000
  Cu2 Cu 0.32841 0.16421 0.75000 1.00000
  Cu3 Cu 0.83579 0.67159 0.75000 1.00000
  Cu4 Cu 0.16421 0.83579 0.25000 1.00000
  Cu5 Cu 0.83579 0.16421 0.75000 1.00000
  Cu6 Cu 0.67159 0.83579 0.25000 1.00000
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