ZrAu2
传统材料 TRAMP-ID: mp-1018103 · Space group: I4/mmm (#139)
Basic Information
Formula
ZrAu2
MP-ID
mp-1018103
Elements
2
Sites
3
Density
14.3123
g/cm³
Volume
56.29
ų
Cell a
3.5704
Å
Cell b
3.5704
Å
Cell c
5.0863
Å
α Angle
110.55
°
β Angle
110.55
°
γ Angle
90.00
°
Space Group
I4/mmm
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 |
|---|---|---|---|
| 20.11 | 4.4155 | 6.7 | (0,0,1) |
| 26.94 | 3.3101 | 5.7 | (1,0,-1) |
| 26.94 | 3.3101 | 5.7 | (1,0,0) |
| 35.56 | 2.5247 | 67.5 | (1,-1,0) |
| 39.68 | 2.2713 | 100.0 | (1,0,-2) |
| 41.19 | 2.1917 | 4.9 | (1,1,-2) |
| 51.17 | 1.7852 | 24.1 | (2,0,-1) |
| 55.27 | 1.6619 | 1.1 | (1,1,-3) |
| 55.52 | 1.6551 | 1.1 | (2,0,-2) |
| 55.52 | 1.6551 | 1.1 | (2,0,0) |
| 58.28 | 1.5831 | 1.1 | (1,0,-3) |
| 58.28 | 1.5831 | 1.1 | (1,0,2) |
| 58.76 | 1.5713 | 2.9 | (2,1,-2) |
| 63.17 | 1.4718 | 6.4 | (0,0,3) |
| 66.63 | 1.4036 | 21.9 | (2,1,-3) |
| 66.63 | 1.4036 | 21.9 | (2,-1,1) |
| 74.64 | 1.2715 | 4.0 | (1,1,-4) |
| 74.64 | 1.2715 | 7.9 | (1,-1,3) |
| 74.64 | 1.2715 | 4.0 | (1,1,2) |
| 75.28 | 1.2623 | 7.8 | (2,-2,0) |
| 85.51 | 1.1356 | 5.8 | (2,0,-4) |
| 85.51 | 1.1356 | 5.8 | (2,0,2) |
| 86.12 | 1.1291 | 11.4 | (3,-1,-1) |
| 88.64 | 1.1034 | 5.4 | (3,0,-3) |
Energy Properties
Formation Energy/atom
-0.65138
eV/atom
Energy/atom
-41.95795
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-41.9580
eV/atom
Volume/atom
18.76
ų
c/a Ratio
1.4246
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.3179
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.005650
μB/ų
Elastic Properties
KVRH
140.699
GPa
GVRH
23.112
GPa
Young's Modulus E
65.737
GPa
Poisson Ratio ν
0.422
Pugh Ratio K/G
6.088
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
-40.486
Lame λ
125.291
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Au · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.868
Family
Binary Alloy
Matrix Element
Au · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018103
Reference Citation
The crystal structure and related material properties of ZrAu2 were obtained from the Materials Project database (MP-ID: mp-1018103, 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_ZrAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57044270
_cell_length_b 3.57044270
_cell_length_c 5.08629635
_cell_angle_alpha 110.54767182
_cell_angle_beta 110.54767182
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrAu2
_chemical_formula_sum 'Zr1 Au2'
_cell_volume 56.28868276
_cell_formula_units_Z 1
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
Zr Zr0 1 -0.00000000 -0.00000000 -0.00000000 1.0
Au Au1 1 0.66831912 0.66831912 0.33663625 1.0
Au Au2 1 0.33168088 0.33168088 0.66336375 1.0
