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Zr7Fe2Cu

Alexandria ALEX

Alex-ID: agm034352675 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Zr7Fe2Cu
Alex-ID
agm034352675
Elements
3
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
393.68
ų
Cell a
10.9888
Å
Cell b
10.9888
Å
Cell c
3.2602
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr7Fe2Cu
Zr
14.00 · 70.0%
Fe
4.00 · 20.0%
Cu
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-0.1151
eV/atom
Corrected total energy
-164.1460
eV
Raw total energy
-164.1460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
24.6042
Total magnetisation
0.4002
μB

Additional Information

Prototype ID

AB2C7_193_spg127

Decomposition

Zr3Fe ZrFe2 Zr2Cu

Computed at

2025-01-17 22:52:20

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: agm034352675).

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 agm034352675
data_agm034352675
_cell_length_a     10.98880
_cell_length_b     10.98880
_cell_length_c     3.26022
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       393.68343
_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 0.32158 0.82158 0.00000 1.00000
  Zr2 Zr 0.67842 0.17842 0.00000 1.00000
  Zr3 Zr 0.82158 0.67842 0.00000 1.00000
  Zr4 Zr 0.17842 0.32158 0.00000 1.00000
  Zr5 Zr 0.79520 0.94199 0.50000 1.00000
  Zr6 Zr 0.20480 0.05801 0.50000 1.00000
  Zr7 Zr 0.94199 0.20480 0.50000 1.00000
  Zr8 Zr 0.29520 0.55801 0.50000 1.00000
  Zr9 Zr 0.05801 0.79520 0.50000 1.00000
  Zr10 Zr 0.70480 0.44199 0.50000 1.00000
  Zr11 Zr 0.44199 0.29520 0.50000 1.00000
  Zr12 Zr 0.55801 0.70480 0.50000 1.00000
  Zr13 Zr 0.50000 0.00000 0.50000 1.00000
  Zr14 Zr 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.86710 0.36710 0.00000 1.00000
  Fe2 Fe 0.13290 0.63290 0.00000 1.00000
  Fe3 Fe 0.36710 0.13290 0.00000 1.00000
  Fe4 Fe 0.63290 0.86710 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
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