YAu2
Traditional Materials TRAMP-ID: mp-1018113 · Space group: I4/mmm (#139)
Basic Information
Formula
YAu2
MP-ID
mp-1018113
Elements
2
Sites
3
Density
12.8112
g/cm³
Volume
62.58
ų
Cell a
3.7228
Å
Cell b
3.7228
Å
Cell c
5.2249
Å
α Angle
110.83
°
β Angle
110.83
°
γ Angle
90.04
°
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 |
|---|---|---|---|
| 19.66 | 4.5156 | 10.5 | (0,0,1) |
| 25.88 | 3.4424 | 13.9 | (1,0,0) |
| 25.89 | 3.4413 | 13.7 | (1,0,-1) |
| 34.04 | 2.6334 | 69.5 | (1,-1,0) |
| 34.07 | 2.6314 | 69.3 | (1,1,-1) |
| 38.45 | 2.3414 | 100.0 | (1,0,1) |
| 38.47 | 2.3403 | 99.9 | (1,0,-2) |
| 39.62 | 2.2749 | 4.1 | (1,-1,1) |
| 39.63 | 2.2742 | 2.0 | (1,1,0) |
| 39.65 | 2.2729 | 2.0 | (1,1,-2) |
| 39.93 | 2.2578 | 2.8 | (0,0,2) |
| 48.93 | 1.8614 | 50.4 | (2,0,-1) |
| 53.22 | 1.7212 | 1.8 | (2,0,0) |
| 53.24 | 1.7206 | 1.8 | (2,0,-2) |
| 53.46 | 1.7141 | 1.3 | (1,1,1) |
| 53.46 | 1.7141 | 2.5 | (1,-1,2) |
| 53.49 | 1.7129 | 1.2 | (1,1,-3) |
| 56.16 | 1.6379 | 1.9 | (2,-1,0) |
| 56.16 | 1.6377 | 1.8 | (2,-1,-1) |
| 56.19 | 1.6370 | 1.9 | (2,1,-1) |
| 56.20 | 1.6366 | 1.8 | (2,1,-2) |
| 56.63 | 1.6254 | 1.2 | (1,0,2) |
| 56.65 | 1.6248 | 1.2 | (1,0,-3) |
| 61.62 | 1.5052 | 12.6 | (0,0,3) |
Energy Properties
Formation Energy/atom
-0.93311
eV/atom
Energy/atom
-41.42762
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-41.4276
eV/atom
Volume/atom
20.86
ų
c/a Ratio
1.4035
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 · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
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-1018113
Reference Citation
The crystal structure and related material properties of YAu2 were obtained from the Materials Project database (MP-ID: mp-1018113, 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_YAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72281635
_cell_length_b 3.72281635
_cell_length_c 5.22485655
_cell_angle_alpha 110.82867087
_cell_angle_beta 110.82867087
_cell_angle_gamma 90.04373942
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAu2
_chemical_formula_sum 'Y1 Au2'
_cell_volume 62.58357225
_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
Y Y0 1 -0.00000000 -0.00000000 0.00000000 1.0
Au Au1 1 0.66502456 0.66502456 0.33029345 1.0
Au Au2 1 0.33497544 0.33497544 0.66970655 1.0
