Basic Information
Formula
LaAu
MP-ID
mp-1002136
Elements
2
Sites
4
Density
10.0843
g/cm³
Volume
110.61
ų
Cell a
6.1153
Å
Cell b
6.1153
Å
Cell c
4.7929
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
141.89
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 15.33 | 5.7803 | 15.3 | (1,-1,0) |
| 23.57 | 3.7739 | 12.9 | (1,0,0) |
| 24.12 | 3.6895 | 3.0 | (1,-1,1) |
| 30.14 | 2.9651 | 99.7 | (1,0,1) |
| 30.94 | 2.8902 | 33.6 | (2,-2,0) |
| 32.29 | 2.7727 | 9.8 | (2,-1,0) |
| 36.30 | 2.4750 | 27.8 | (2,-2,1) |
| 37.47 | 2.4001 | 100.0 | (2,-1,1) |
| 37.53 | 2.3964 | 37.0 | (0,0,2) |
| 40.76 | 2.2137 | 2.9 | (1,-1,2) |
| 44.80 | 2.0230 | 5.2 | (1,0,2) |
| 45.32 | 2.0009 | 5.7 | (3,-2,0) |
| 45.43 | 1.9963 | 21.7 | (1,1,0) |
| 47.17 | 1.9268 | 3.7 | (3,-3,0) |
| 48.23 | 1.8870 | 1.8 | (2,0,0) |
| 49.36 | 1.8464 | 1.1 | (3,-2,1) |
| 49.40 | 1.8448 | 18.4 | (2,-2,2) |
| 50.33 | 1.8131 | 5.6 | (2,-1,2) |
| 51.09 | 1.7877 | 2.7 | (3,-3,1) |
| 55.98 | 1.6426 | 12.7 | (3,-1,0) |
| 59.49 | 1.5539 | 13.4 | (3,-1,1) |
| 60.26 | 1.5359 | 5.0 | (3,-2,2) |
| 60.35 | 1.5338 | 18.7 | (1,1,2) |
| 60.68 | 1.5261 | 13.0 | (4,-3,0) |
Energy Properties
Formation Energy/atom
-0.82441
eV/atom
Energy/atom
-4.92935
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-41.0852
eV/atom
Volume/atom
27.65
ų
c/a Ratio
0.7837
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
KVRH
64.033
GPa
GVRH
14.169
GPa
Young's Modulus E
39.587
GPa
Poisson Ratio ν
0.397
Pugh Ratio K/G
4.519
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
3.295
Lame λ
54.587
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
La · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.624
Family
Binary Alloy
Matrix Element
La · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1002136
Reference Citation
The crystal structure and related material properties of LaAu were obtained from the Materials Project database (MP-ID: mp-1002136, 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_LaAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11533589
_cell_length_b 6.11533589
_cell_length_c 4.79286377
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.89348041
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAu
_chemical_formula_sum 'La2 Au2'
_cell_volume 110.61375857
_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
La La0 1 0.86498265 0.13501735 0.75000000 1.0
La La1 1 0.13501735 0.86498265 0.25000000 1.0
Au Au2 1 0.58699904 0.41300096 0.75000000 1.0
Au Au3 1 0.41300096 0.58699904 0.25000000 1.0
