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Zr3Sn7Au4

Alexandria ALEX

Alex-ID: agm009696231 · Space group: C2/m (#12)

Basic Information

Formula
Zr3Sn7Au4
Alex-ID
agm009696231
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
329.57
ų
Cell a
9.2139
Å
Cell b
9.2139
Å
Cell c
14.1792
Å
α angle
54.00
°
β angle
54.00
°
γ angle
19.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Sn7Au4
Zr
3.00 · 21.4%
Sn
7.00 · 50.0%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1189
eV/atom
Formation energy
-0.2486
eV/atom
Corrected total energy
-70.2540
eV
Raw total energy
-70.2540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0341
eV
DOS at Fermi level
7.0654
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_63_spg12

Decomposition

ZrSn2 ZrAu2 SnAu

Computed at

2024-04-06 15:19:16

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: agm009696231).

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 agm009696231
data_agm009696231
_cell_length_a     9.21392
_cell_length_b     9.21392
_cell_length_c     14.17924
_cell_angle_alpha  53.99809
_cell_angle_beta   53.99809
_cell_angle_gamma  19.95135
_cell_volume       329.57179
_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 0.69169 0.69169 0.35544 1.00000
  Zr2 Zr 0.30831 0.30831 0.64456 1.00000
  Zr3 Zr 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.69003 0.69003 0.88654 1.00000
  Sn2 Sn 0.44064 0.44064 0.85563 1.00000
  Sn3 Sn 0.15157 0.15157 0.56777 1.00000
  Sn4 Sn 0.30997 0.30997 0.11346 1.00000
  Sn5 Sn 0.84843 0.84843 0.43223 1.00000
  Sn6 Sn 0.00000 0.00000 0.50000 1.00000
  Sn7 Sn 0.55936 0.55936 0.14437 1.00000
  Au1 Au 0.37500 0.37500 0.24521 1.00000
  Au2 Au 0.62500 0.62500 0.75479 1.00000
  Au3 Au 0.11993 0.11993 0.24811 1.00000
  Au4 Au 0.88007 0.88007 0.75189 1.00000
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