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Zr(ScCu)2

Alexandria ALEX

Alex-ID: agm003013307 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Zr(ScCu)2
Alex-ID
agm003013307
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
184.28
ų
Cell a
7.7939
Å
Cell b
7.7939
Å
Cell c
3.0338
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(ScCu)2
Sc
4.00 · 40.0%
Cu
4.00 · 40.0%
Zr
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1805
eV/atom
Formation energy
-0.0181
eV/atom
Corrected total energy
-59.2435
eV
Raw total energy
-59.2435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
6.3375
Total magnetisation
1.8970
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

Zr5Sc ScCu Zr2Cu

Computed at

2016-12-06 00:17:30

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: agm003013307).

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 agm003013307
data_agm003013307
_cell_length_a     7.79386
_cell_length_b     7.79386
_cell_length_c     3.03376
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       184.28359
_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
  Sc1 Sc 0.35694 0.85694 0.00000 1.00000
  Sc2 Sc 0.85694 0.64306 0.00000 1.00000
  Sc3 Sc 0.64306 0.14306 0.00000 1.00000
  Sc4 Sc 0.14306 0.35694 0.00000 1.00000
  Cu1 Cu 0.15402 0.65402 0.50000 1.00000
  Cu2 Cu 0.65402 0.84598 0.50000 1.00000
  Cu3 Cu 0.84598 0.34598 0.50000 1.00000
  Cu4 Cu 0.34598 0.15402 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.50000 0.00000 1.00000
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