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ZnInAu2

Alexandria ALEX

Alex-ID: agm005804958 · Space group: P2_1/m (#11)

Basic Information

Formula
ZnInAu2
Alex-ID
agm005804958
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
157.62
ų
Cell a
4.0834
Å
Cell b
5.4853
Å
Cell c
7.5554
Å
α angle
111.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnInAu2
Zn
2.00 · 25.0%
In
2.00 · 25.0%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
-0.1552
eV/atom
Corrected total energy
-22.4466
eV
Raw total energy
-22.4466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5621
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_961_spg11

Decomposition

InAu ZnAu

Computed at

2023-07-13 18:39:59.612050

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: agm005804958).

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 agm005804958
data_agm005804958
_cell_length_a     4.08341
_cell_length_b     5.48530
_cell_length_c     7.55542
_cell_angle_alpha  111.34560
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.62274
_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
  Zn1 Zn 0.75000 0.79851 0.40881 1.00000
  Zn2 Zn 0.25000 0.20149 0.59119 1.00000
  In1 In 0.25000 0.32603 0.09755 1.00000
  In2 In 0.75000 0.67397 0.90245 1.00000
  Au1 Au 0.25000 0.87355 0.20022 1.00000
  Au2 Au 0.75000 0.12645 0.79978 1.00000
  Au3 Au 0.75000 0.29998 0.38301 1.00000
  Au4 Au 0.25000 0.70002 0.61699 1.00000
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