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Cs2ZrAu

Alexandria ALEX

Alex-ID: agm005497038 · Space group: I-42d (#122)

Basic Information

Formula
Cs2ZrAu
Alex-ID
agm005497038
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
478.56
ų
Cell a
9.7577
Å
Cell b
9.7577
Å
Cell c
9.7577
Å
α angle
94.48
°
β angle
94.48
°
γ angle
147.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ZrAu
Cs
4.00 · 50.0%
Zr
2.00 · 25.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8814
eV/atom
Formation energy
0.6129
eV/atom
Corrected total energy
-22.1733
eV
Raw total energy
-22.1733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
7.9546
Total magnetisation
5.2469
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

ZrAu Cs

Computed at

2023-03-19 05:24:45.384769

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: agm005497038).

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 agm005497038
data_agm005497038
_cell_length_a     9.75771
_cell_length_b     9.75771
_cell_length_c     9.75771
_cell_angle_alpha  94.47577
_cell_angle_beta   94.47577
_cell_angle_gamma  147.55696
_cell_volume       478.56224
_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 0.62500 0.97032 0.84532 1.00000
  Cs2 Cs 0.12500 0.77968 0.15468 1.00000
  Cs3 Cs 0.02968 0.87500 0.65468 1.00000
  Cs4 Cs 0.22032 0.37500 0.34532 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.75000 0.25000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.25000 0.75000 0.50000 1.00000
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