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Zr2Cu3Sb

Alexandria ALEX

Alex-ID: agm005261968 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Zr2Cu3Sb
Alex-ID
agm005261968
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
127.35
ų
Cell a
2.8110
Å
Cell b
2.8110
Å
Cell c
16.1161
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Cu3Sb
Zr
2.00 · 33.3%
Cu
3.00 · 50.0%
Sb
1.00 · 16.7%

Energy & Stability

Energy above hull
1.1510
eV/atom
Formation energy
0.7793
eV/atom
Corrected total energy
-29.0227
eV
Raw total energy
-29.0227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.4103
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_1674_spg123

Decomposition

Zr14Cu51 Zr5CuSb3 Cu

Computed at

2023-04-20 20:49:15.176134

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: agm005261968).

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 agm005261968
data_agm005261968
_cell_length_a     2.81104
_cell_length_b     2.81104
_cell_length_c     16.11610
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       127.34841
_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 0.50000 0.50000 0.17031 1.00000
  Zr2 Zr 0.50000 0.50000 0.82969 1.00000
  Cu1 Cu 0.50000 0.50000 0.66647 1.00000
  Cu2 Cu 0.50000 0.50000 0.33353 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
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