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Cu

Alexandria ALEX

Alex-ID: agm004445679 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Cu
Alex-ID
agm004445679
Elements
1
Sites
16
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
203.35
ų
Cell a
7.5445
Å
Cell b
7.5445
Å
Cell c
3.5725
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu
Cu
16.00 · 100.0%

Energy & Stability

Energy above hull
0.1894
eV/atom
Formation energy
0.1894
eV/atom
Corrected total energy
-63.5288
eV
Raw total energy
-63.5288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0594
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A_529_spg87

Decomposition

Cu

Computed at

2023-03-28 12:00:58.363493

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: agm004445679).

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 agm004445679
data_agm004445679
_cell_length_a     7.54453
_cell_length_b     7.54453
_cell_length_c     3.57253
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.34824
_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
  Cu1 Cu 0.82869 0.50000 0.00000 1.00000
  Cu2 Cu 0.17131 0.50000 0.00000 1.00000
  Cu3 Cu 0.50000 0.17131 0.00000 1.00000
  Cu4 Cu 0.50000 0.82869 0.00000 1.00000
  Cu5 Cu 0.32869 0.00000 0.50000 1.00000
  Cu6 Cu 0.67131 0.00000 0.50000 1.00000
  Cu7 Cu 0.00000 0.67131 0.50000 1.00000
  Cu8 Cu 0.00000 0.32869 0.50000 1.00000
  Cu9 Cu 0.16394 0.16394 0.00000 1.00000
  Cu10 Cu 0.16394 0.83606 0.00000 1.00000
  Cu11 Cu 0.83606 0.16394 0.00000 1.00000
  Cu12 Cu 0.83606 0.83606 0.00000 1.00000
  Cu13 Cu 0.66394 0.66394 0.50000 1.00000
  Cu14 Cu 0.66394 0.33606 0.50000 1.00000
  Cu15 Cu 0.33606 0.66394 0.50000 1.00000
  Cu16 Cu 0.33606 0.33606 0.50000 1.00000
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