YbAu3
Traditional Materials TRAMP-ID: mp-979985 · Space group: P6_3/mmc (#194)
Basic Information
Formula
YbAu3
MP-ID
mp-979985
Elements
2
Sites
8
Density
16.5464
g/cm³
Volume
153.33
ų
Cell a
6.0452
Å
Cell b
6.0452
Å
Cell c
4.8450
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 34.26 | 2.6176 | 23.8 | (2,0,-2,0) |
| 37.11 | 2.4225 | 25.7 | (0,0,0,2) |
| 39.11 | 2.3030 | 100.0 | (2,0,-2,1) |
| 51.39 | 1.7779 | 15.3 | (2,0,-2,2) |
| 61.34 | 1.5113 | 12.0 | (4,-2,-2,0) |
| 61.34 | 1.5113 | 6.0 | (2,2,-4,0) |
| 68.24 | 1.3745 | 19.9 | (2,0,-2,3) |
| 72.18 | 1.3088 | 1.9 | (4,0,-4,0) |
| 73.92 | 1.2822 | 21.1 | (4,-2,-2,2) |
| 75.20 | 1.2635 | 5.0 | (4,-4,0,1) |
| 75.20 | 1.2635 | 10.1 | (4,0,-4,1) |
| 79.06 | 1.2112 | 3.0 | (0,0,0,4) |
| 84.06 | 1.1515 | 1.3 | (4,-4,0,2) |
| 84.06 | 1.1515 | 2.6 | (4,0,-4,2) |
| 89.06 | 1.0993 | 1.2 | (2,-2,0,4) |
| 89.06 | 1.0993 | 2.3 | (2,0,-2,4) |
Energy Properties
Formation Energy/atom
-0.74827
eV/atom
Energy/atom
-47.81934
eV/atom
Energy above Hull
0.0484
eV/atom
Uncorrected Energy
-47.8193
eV/atom
Volume/atom
19.17
ų
c/a Ratio
0.8015
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
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
0.774
Family
Binary Alloy
Matrix Element
Au · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-979985
Reference Citation
The crystal structure and related material properties of YbAu3 were obtained from the Materials Project database (MP-ID: mp-979985, 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_YbAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04515148
_cell_length_b 6.04515148
_cell_length_c 4.84496106
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000785
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAu3
_chemical_formula_sum 'Yb2 Au6'
_cell_volume 153.33286992
_cell_formula_units_Z 2
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
Yb Yb0 1 0.33333300 0.66666700 0.75000000 1.0
Yb Yb1 1 0.66666700 0.33333300 0.25000000 1.0
Au Au2 1 0.16421449 0.32842898 0.25000000 1.0
Au Au3 1 0.67157102 0.83578551 0.25000000 1.0
Au Au4 1 0.16421449 0.83578551 0.25000000 1.0
Au Au5 1 0.83578551 0.67157102 0.75000000 1.0
Au Au6 1 0.32842898 0.16421449 0.75000000 1.0
Au Au7 1 0.83578551 0.16421449 0.75000000 1.0
