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Cs2ZrCu

Alexandria ALEX

Alex-ID: agm005497963 · Space group: I-42d (#122)

Basic Information

Formula
Cs2ZrCu
Alex-ID
agm005497963
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
472.16
ų
Cell a
9.8793
Å
Cell b
9.8793
Å
Cell c
9.8793
Å
α angle
93.97
°
β angle
93.97
°
γ angle
149.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ZrCu
Cs
4.00 · 50.0%
Zr
2.00 · 25.0%
Cu
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0705
eV/atom
Formation energy
1.0085
eV/atom
Corrected total energy
-20.7739
eV
Raw total energy
-20.7739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
9.4111
Total magnetisation
5.2104
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

Zr7Cu10 Cs Zr2Cu

Computed at

2023-03-20 10:08:14.857790

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: agm005497963).

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 agm005497963
data_agm005497963
_cell_length_a     9.87935
_cell_length_b     9.87935
_cell_length_c     9.87935
_cell_angle_alpha  93.96723
_cell_angle_beta   93.96723
_cell_angle_gamma  149.49989
_cell_volume       472.15717
_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
  Cs1 Cs 0.70773 0.37500 0.83273 1.00000
  Cs2 Cs 0.54227 0.87500 0.16727 1.00000
  Cs3 Cs 0.12500 0.29227 0.66727 1.00000
  Cs4 Cs 0.62500 0.45773 0.33273 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
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