ZnAu3
Traditional Materials TRAMP-ID: mp-669566 · Space group: I4_1/acd (#142)
Basic Information
Formula
ZnAu3
MP-ID
mp-669566
Elements
2
Sites
32
Density
16.3680
g/cm³
Volume
532.66
ų
Cell a
5.6381
Å
Cell b
5.6381
Å
Cell c
17.2245
Å
α Angle
99.42
°
β Angle
99.42
°
γ Angle
90.00
°
Space Group
I4_1/acd
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.21 | 4.1892 | 10.7 | (0,0,4) |
| 22.93 | 3.8785 | 2.1 | (1,1,-2) |
| 22.93 | 3.8785 | 6.2 | (1,1,0) |
| 27.49 | 3.2450 | 3.2 | (1,1,-4) |
| 27.49 | 3.2450 | 9.7 | (1,-1,3) |
| 31.74 | 2.8190 | 1.5 | (2,0,-1) |
| 33.54 | 2.6719 | 4.5 | (2,0,-3) |
| 34.98 | 2.5654 | 5.2 | (1,1,-6) |
| 34.98 | 2.5654 | 10.4 | (1,-1,5) |
| 34.98 | 2.5654 | 5.2 | (1,1,4) |
| 35.71 | 2.5143 | 4.7 | (2,1,-2) |
| 35.71 | 2.5143 | 7.8 | (2,-1,-1) |
| 36.53 | 2.4596 | 3.2 | (2,1,-3) |
| 36.53 | 2.4596 | 9.7 | (2,1,0) |
| 38.13 | 2.3600 | 2.9 | (2,1,-4) |
| 38.13 | 2.3600 | 8.6 | (2,-1,-3) |
| 38.49 | 2.3388 | 100.0 | (2,0,-5) |
| 38.49 | 2.3388 | 100.0 | (2,0,3) |
| 40.43 | 2.2310 | 2.2 | (2,1,-5) |
| 40.43 | 2.2310 | 6.7 | (2,-1,-4) |
| 43.19 | 2.0946 | 43.3 | (0,0,8) |
| 43.34 | 2.0878 | 1.8 | (2,1,-6) |
| 43.34 | 2.0878 | 4.6 | (2,-1,-5) |
| 45.50 | 1.9934 | 27.1 | (2,2,-2) |
Energy Properties
Formation Energy/atom
-0.15800
eV/atom
Energy/atom
-40.32437
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-40.3244
eV/atom
Volume/atom
16.65
ų
c/a Ratio
3.0550
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Au · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.931
Family
Binary Alloy
Matrix Element
Au · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-669566
Reference Citation
The crystal structure and related material properties of ZnAu3 were obtained from the Materials Project database (MP-ID: mp-669566, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_ZnAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63808710
_cell_length_b 5.63808695
_cell_length_c 17.22444857
_cell_angle_alpha 99.41972531
_cell_angle_beta 99.41972208
_cell_angle_gamma 89.99998859
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnAu3
_chemical_formula_sum 'Zn8 Au24'
_cell_volume 532.66293380
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.80694063 0.05694063 0.11388127 1.0
Zn Zn1 1 0.44305937 0.69305937 0.38611873 1.0
Zn Zn2 1 0.94305937 0.19305937 0.38611873 1.0
Zn Zn3 1 0.19305937 0.94305937 0.88611873 1.0
Zn Zn4 1 0.30694063 0.55694063 0.11388127 1.0
Zn Zn5 1 0.55694063 0.30694063 0.61388127 1.0
Zn Zn6 1 0.69305937 0.44305937 0.88611873 1.0
Zn Zn7 1 0.05694063 0.80694063 0.61388127 1.0
Au Au8 1 0.05630416 0.94369584 0.25000000 1.0
Au Au9 1 0.43452936 0.18452936 0.36905872 1.0
Au Au10 1 0.75000000 0.50176676 0.50000000 1.0
Au Au11 1 0.55630416 0.80630416 0.25000000 1.0
Au Au12 1 0.80630416 0.55630416 0.75000000 1.0
Au Au13 1 0.56547064 0.81547064 0.63094128 1.0
Au Au14 1 0.25000000 0.99823324 0.50000000 1.0
Au Au15 1 0.31547064 0.06547064 0.13094128 1.0
Au Au16 1 0.30630416 0.69369584 0.75000000 1.0
Au Au17 1 0.68452936 0.93452936 0.86905872 1.0
Au Au18 1 0.44369584 0.19369584 0.75000000 1.0
Au Au19 1 0.06547064 0.31547064 0.63094128 1.0
Au Au20 1 0.99823324 0.25000000 0.00000000 1.0
Au Au21 1 0.81547064 0.56547064 0.13094128 1.0
Au Au22 1 0.18452936 0.43452936 0.86905872 1.0
Au Au23 1 0.69369584 0.30630416 0.25000000 1.0
Au Au24 1 0.49823324 0.25000000 0.00000000 1.0
Au Au25 1 0.00176576 0.75000000 -0.00000000 1.0
Au Au26 1 0.19369584 0.44369584 0.25000000 1.0
Au Au27 1 0.75000000 0.00176576 0.50000000 1.0
Au Au28 1 0.93452936 0.68452936 0.36905872 1.0
Au Au29 1 0.50176676 0.75000000 -0.00000000 1.0
Au Au30 1 0.94369584 0.05630416 0.75000000 1.0
Au Au31 1 0.25000000 0.49823324 0.50000000 1.0
