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Zr2Sn2Au3

Alexandria ALEX

Alex-ID: agm010028482 · Space group: C2/m (#12)

Basic Information

Formula
Zr2Sn2Au3
Alex-ID
agm010028482
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.67
ų
Cell a
4.6843
Å
Cell b
4.6854
Å
Cell c
8.5785
Å
α angle
77.16
°
β angle
76.64
°
γ angle
60.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Sn2Au3
Zr
2.00 · 28.6%
Sn
2.00 · 28.6%
Au
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1635
eV/atom
Formation energy
-0.3097
eV/atom
Corrected total energy
-37.1022
eV
Raw total energy
-37.1022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_554_spg166

Decomposition

ZrSn2 ZrAu2 SnAu

Computed at

2024-04-21 04:06:10.324820

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: agm010028482).

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 agm010028482
data_agm010028482
_cell_length_a     4.68433
_cell_length_b     4.68541
_cell_length_c     8.57848
_cell_angle_alpha  77.15587
_cell_angle_beta   76.64163
_cell_angle_gamma  60.19950
_cell_volume       157.66893
_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 0.12651 0.13025 0.63231 1.00000
  Zr2 Zr 0.87349 0.86975 0.36769 1.00000
  Sn1 Sn 0.38835 0.40081 0.86868 1.00000
  Sn2 Sn 0.61165 0.59919 0.13132 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.24397 0.23469 0.23894 1.00000
  Au3 Au 0.75603 0.76531 0.76106 1.00000
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