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ZrCd2(GaAu)2

Alexandria ALEX

Alex-ID: agm023097285 · Space group: R-3m (#166)

Basic Information

Formula
ZrCd2(GaAu)2
Alex-ID
agm023097285
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
138.54
ų
Cell a
8.3710
Å
Cell b
8.3710
Å
Cell c
8.3710
Å
α angle
31.06
°
β angle
31.06
°
γ angle
31.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCd2(GaAu)2
Zr
1.00 · 14.3%
Cd
2.00 · 28.6%
Ga
2.00 · 28.6%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
-0.3349
eV/atom
Corrected total energy
-25.3527
eV
Raw total energy
-25.3527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_67_spg12

Decomposition

Cd3Au2 Zr2Ga5Au ZrGaAu

Computed at

2025-05-02 09:10:44

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: agm023097285).

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 agm023097285
data_agm023097285
_cell_length_a     8.37102
_cell_length_b     8.37102
_cell_length_c     8.37102
_cell_angle_alpha  31.06140
_cell_angle_beta   31.06140
_cell_angle_gamma  31.06140
_cell_volume       138.54248
_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 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.86478 0.86478 0.86478 1.00000
  Cd2 Cd 0.13522 0.13522 0.13522 1.00000
  Ga1 Ga 0.38942 0.38942 0.38942 1.00000
  Ga2 Ga 0.61058 0.61058 0.61058 1.00000
  Au1 Au 0.25960 0.25960 0.25960 1.00000
  Au2 Au 0.74040 0.74040 0.74040 1.00000
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