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Zr3(PbAu)4

Alexandria ALEX

Alex-ID: agm009656113 · Space group: C2/m (#12)

Basic Information

Formula
Zr3(PbAu)4
Alex-ID
agm009656113
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.58
ų
Cell a
10.1703
Å
Cell b
10.1703
Å
Cell c
8.2721
Å
α angle
75.82
°
β angle
75.82
°
γ angle
18.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3(PbAu)4
Zr
3.00 · 27.3%
Pb
4.00 · 36.4%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1886
eV/atom
Formation energy
-0.1692
eV/atom
Corrected total energy
-55.4487
eV
Raw total energy
-55.4487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
6.7106
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_135_spg2

Decomposition

Zr5Pb3Au ZrAu2 Pb

Computed at

2024-04-21 04:39:42.246184

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: agm009656113).

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 agm009656113
data_agm009656113
_cell_length_a     10.17031
_cell_length_b     10.17031
_cell_length_c     8.27206
_cell_angle_alpha  75.81997
_cell_angle_beta   75.81997
_cell_angle_gamma  18.54228
_cell_volume       263.57667
_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 0.09628 0.09628 0.40123 1.00000
  Zr2 Zr 0.90372 0.90372 0.59877 1.00000
  Zr3 Zr 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.33138 0.33138 0.35168 1.00000
  Pb2 Pb 0.62869 0.62869 0.04581 1.00000
  Pb3 Pb 0.66862 0.66862 0.64832 1.00000
  Pb4 Pb 0.37131 0.37131 0.95419 1.00000
  Au1 Au 0.28121 0.28121 0.73181 1.00000
  Au2 Au 0.71879 0.71879 0.26819 1.00000
  Au3 Au 0.51179 0.51179 0.68053 1.00000
  Au4 Au 0.48821 0.48821 0.31947 1.00000
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