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Zr3Au2

Alexandria ALEX

Alex-ID: agm010200828 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Zr3Au2
Alex-ID
agm010200828
Elements
2
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
438.35
ų
Cell a
3.4188
Å
Cell b
10.4121
Å
Cell c
12.3145
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Au2
Zr
12.00 · 60.0%
Au
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1351
eV/atom
Formation energy
-0.3291
eV/atom
Corrected total energy
-135.3787
eV
Raw total energy
-135.3787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
17.2374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_3342_spg62

Decomposition

Zr2Au ZrAu

Computed at

2024-03-19 17:33:53

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: agm010200828).

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 agm010200828
data_agm010200828
_cell_length_a     3.41879
_cell_length_b     10.41210
_cell_length_c     12.31445
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       438.35449
_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 0.75000 0.61939 0.01301 1.00000
  Zr2 Zr 0.75000 0.88061 0.51301 1.00000
  Zr3 Zr 0.25000 0.38061 0.98699 1.00000
  Zr4 Zr 0.25000 0.11939 0.48699 1.00000
  Zr5 Zr 0.25000 0.10023 0.10840 1.00000
  Zr6 Zr 0.25000 0.39977 0.60840 1.00000
  Zr7 Zr 0.75000 0.89977 0.89160 1.00000
  Zr8 Zr 0.75000 0.60023 0.39160 1.00000
  Zr9 Zr 0.75000 0.35101 0.19978 1.00000
  Zr10 Zr 0.75000 0.14899 0.69978 1.00000
  Zr11 Zr 0.25000 0.64899 0.80022 1.00000
  Zr12 Zr 0.25000 0.85101 0.30022 1.00000
  Au1 Au 0.75000 0.17024 0.93313 1.00000
  Au2 Au 0.75000 0.32976 0.43313 1.00000
  Au3 Au 0.25000 0.82976 0.06687 1.00000
  Au4 Au 0.25000 0.67024 0.56687 1.00000
  Au5 Au 0.25000 0.58263 0.20197 1.00000
  Au6 Au 0.25000 0.91737 0.70197 1.00000
  Au7 Au 0.75000 0.41737 0.79803 1.00000
  Au8 Au 0.75000 0.08263 0.29803 1.00000
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