Y2Au
Traditional Materials TRAMP-ID: mp-979911 · Space group: Pnma (#62)
Basic Information
Formula
Y2Au
MP-ID
mp-979911
Elements
2
Sites
12
Density
7.8419
g/cm³
Volume
317.44
ų
Cell a
7.1575
Å
Cell b
4.9766
Å
Cell c
8.9118
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 19.93 | 4.4559 | 11.9 | (0,0,2) |
| 20.44 | 4.3450 | 16.4 | (0,1,-1) |
| 20.44 | 4.3450 | 16.4 | (0,1,1) |
| 23.52 | 3.7828 | 26.9 | (1,0,2) |
| 23.52 | 3.7828 | 26.9 | (1,0,-2) |
| 23.96 | 3.7142 | 20.5 | (1,1,1) |
| 23.96 | 3.7142 | 20.5 | (1,-1,1) |
| 23.96 | 3.7142 | 20.5 | (1,1,-1) |
| 23.96 | 3.7142 | 20.5 | (1,-1,-1) |
| 24.88 | 3.5788 | 30.0 | (2,0,0) |
| 26.85 | 3.3210 | 2.6 | (2,0,1) |
| 26.85 | 3.3210 | 2.6 | (2,0,-1) |
| 29.66 | 3.0115 | 15.3 | (1,-1,2) |
| 29.66 | 3.0115 | 15.3 | (1,1,2) |
| 29.66 | 3.0115 | 15.3 | (1,1,-2) |
| 29.66 | 3.0115 | 15.3 | (1,-1,-2) |
| 30.77 | 2.9055 | 15.3 | (2,1,0) |
| 30.77 | 2.9055 | 15.3 | (2,-1,0) |
| 32.08 | 2.7903 | 17.0 | (2,0,2) |
| 32.08 | 2.7902 | 17.0 | (2,0,-2) |
| 32.41 | 2.7624 | 38.3 | (2,1,1) |
| 32.41 | 2.7624 | 38.3 | (2,-1,1) |
| 32.41 | 2.7624 | 38.3 | (2,1,-1) |
| 32.41 | 2.7624 | 38.3 | (2,-1,-1) |
Energy Properties
Formation Energy/atom
-0.72026
eV/atom
Energy/atom
-31.12432
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.1243
eV/atom
Volume/atom
26.45
ų
c/a Ratio
1.2451
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
Y · 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
0.703
Family
Binary Alloy
Matrix Element
Y · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-979911
Reference Citation
The crystal structure and related material properties of Y2Au were obtained from the Materials Project database (MP-ID: mp-979911, 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_Y2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15751362
_cell_length_b 4.97662218
_cell_length_c 8.91180287
_cell_angle_alpha 90.00007597
_cell_angle_beta 89.99978497
_cell_angle_gamma 89.99992234
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Au
_chemical_formula_sum 'Y8 Au4'
_cell_volume 317.44056628
_cell_formula_units_Z 4
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 0.14578845 0.25000000 0.08354157 1.0
Y Y1 1 0.48727243 0.75000000 0.17392770 1.0
Y Y2 1 0.98727343 0.75000000 0.32607230 1.0
Y Y3 1 0.64578945 0.25000100 0.41645843 1.0
Y Y4 1 0.35421055 0.75000100 0.58354057 1.0
Y Y5 1 0.01272657 0.25000100 0.67392670 1.0
Y Y6 1 0.51272657 0.25000100 0.82607230 1.0
Y Y7 1 0.85421155 0.75000100 0.91645943 1.0
Au Au8 1 0.74291206 0.25000100 0.09603921 1.0
Au Au9 1 0.24291206 0.25000000 0.40396079 1.0
Au Au10 1 0.75708794 0.75000000 0.59603921 1.0
Au Au11 1 0.25708694 0.75000000 0.90396279 1.0
