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LiAuO2

Elasticity Data ELA

MP-ID: mp-996961 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula
LiAuO2
MP-ID
mp-996961
Elements
3
Sites
8
Density
7.1189
g/cm³
Volume
110.05
ų
Cell a
5.8511
Å
Cell b
5.8511
Å
Cell c
5.4015
Å
α Angle
67.22
°
β Angle
67.22
°
γ Angle
40.81
°
Space Group
C2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.76 4.9943 100.0 (1,1,0)
23.56 3.7768 1.8 (1,0,0)
27.44 3.2510 68.4 (1,0,1)
32.05 2.7924 45.5 (1,0,-1)
33.30 2.6905 16.0 (1,1,2)
33.68 2.6615 48.3 (2,1,1)
35.96 2.4971 13.5 (2,2,0)
36.53 2.4596 15.8 (0,0,2)
39.40 2.2872 12.1 (2,2,2)
44.41 2.0398 7.6 (1,-1,0)
44.58 2.0326 18.5 (2,1,-1)
47.04 1.9320 16.9 (3,2,1)
47.47 1.9151 11.3 (1,1,-2)
48.19 1.8884 15.1 (2,0,0)
52.09 1.7558 8.4 (3,3,2)
55.17 1.6648 4.3 (3,3,0)
56.00 1.6420 9.9 (2,1,3)
56.62 1.6255 12.2 (2,0,2)
57.69 1.5980 10.4 (1,0,3)
58.42 1.5798 10.9 (3,1,0)
58.81 1.5701 8.9 (1,-1,2)
60.76 1.5243 7.7 (3,2,3)
60.85 1.5223 8.4 (3,1,2)
61.20 1.5144 8.6 (3,2,-1)
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Energy Properties

Formation Energy/atom
-1.20305
eV/atom
Energy/atom
-4.97273
eV/atom
Energy above Hull
0.0341
eV/atom
Uncorrected Energy
-4.6292
eV/atom
Volume/atom
13.76
ų
c/a Ratio
0.9232

Electronic Properties

Metallic
Non-metal
Band Gap
1.404
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0033
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų

Elastic Properties

KVRH
56.840
GPa
GVRH
17.227
GPa
Young's Modulus E
46.939
GPa
Poisson Ratio ν
0.362
Pugh Ratio K/G
3.299
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
16.444
Lame λ
45.355
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
16.4440
Homogeneous Poisson ν
0.3620
Debye Temperature
228.5
K
Sound Velocity
1,751.9
m/s
Homogeneity
0.3620

Related Tasks

Related computation task IDs (2)
aaacetdv aaadcfvn

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-996961
Reference Citation

The crystal structure and related material properties of LiAuO2 were obtained from the Materials Project database (MP-ID: mp-996961, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_LiAuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85106860
_cell_length_b   5.85106860
_cell_length_c   5.40146728
_cell_angle_alpha   67.22272019
_cell_angle_beta   67.22272019
_cell_angle_gamma   40.80624853
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAuO2
_chemical_formula_sum   'Li2 Au2 O4'
_cell_volume   110.05404677
_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
  Li  Li0  1  0.37228800  0.62771200  0.25000000  1.0
  Li  Li1  1  0.62771200  0.37228800  0.75000000  1.0
  Au  Au2  1  0.00000000  0.50000000  0.00000000  1.0
  Au  Au3  1  0.50000000  0.00000000  0.50000000  1.0
  O  O4  1  0.31459500  0.40580900  0.63232800  1.0
  O  O5  1  0.40580900  0.31459500  0.13232800  1.0
  O  O6  1  0.59419100  0.68540500  0.86767200  1.0
  O  O7  1  0.68540500  0.59419100  0.36767200  1.0
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