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Li3AuS2

Elasticity Data ELA

MP-ID: mp-15999 · Space group: Ibam (#72)

Basic Information

Formula
Li3AuS2
MP-ID
mp-15999
Elements
3
Sites
12
Density
4.6016
g/cm³
Volume
203.47
ų
Cell a
5.7634
Å
Cell b
6.2922
Å
Cell c
7.0486
Å
α Angle
116.51
°
β Angle
114.13
°
γ Angle
90.00
°
Space Group
Ibam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.80 5.6107 100.0 (0,0,1)
17.30 5.1268 85.3 (1,0,0)
17.30 5.1268 85.3 (1,0,-1)
26.31 3.3878 4.3 (1,1,0)
26.31 3.3878 12.9 (1,-1,1)
28.37 3.1461 51.7 (0,2,-1)
28.45 3.1376 34.2 (1,0,1)
28.45 3.1376 34.2 (1,0,-2)
31.03 2.8817 15.9 (2,0,-1)
31.90 2.8054 13.7 (0,0,2)
32.63 2.7441 41.1 (0,2,0)
33.42 2.6815 19.5 (1,2,-1)
33.42 2.6815 58.5 (1,2,-2)
35.00 2.5634 40.0 (2,0,0)
35.17 2.5514 1.0 (2,1,-2)
40.61 2.2216 15.9 (1,2,0)
40.61 2.2216 47.7 (1,-2,-1)
42.54 2.1250 4.7 (2,2,-2)
42.54 2.1250 4.7 (2,-2,0)
43.21 2.0938 4.3 (0,2,1)
43.21 2.0938 4.3 (0,2,-3)
43.26 2.0913 11.2 (1,0,2)
43.26 2.0913 11.2 (1,0,-3)
45.10 2.0101 16.1 (2,0,1)
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Energy Properties

Formation Energy/atom
-1.20651
eV/atom
Energy/atom
-4.08575
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.4909
eV/atom
Volume/atom
16.96
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
2.099
eV
Direct Gap
Yes
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

KVRH
40.186
GPa
GVRH
20.397
GPa
Young's Modulus E
52.336
GPa
Poisson Ratio ν
0.283
Pugh Ratio K/G
1.970
Vickers Hardness Est.
2.279
GPa
Ductility
Brittle
Anisotropy
0.545
Lame λ
26.588
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5450
Homogeneous Poisson ν
0.2830
Debye Temperature
271.9
K
Sound Velocity
2,346.7
m/s
Homogeneity
0.2830

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-15999
Reference Citation

The crystal structure and related material properties of Li3AuS2 were obtained from the Materials Project database (MP-ID: mp-15999, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Li3AuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76341785
_cell_length_b   6.29217201
_cell_length_c   7.04856730
_cell_angle_alpha   116.50935913
_cell_angle_beta   114.13173633
_cell_angle_gamma   89.99998697
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3AuS2
_chemical_formula_sum   'Li6 Au2 S4'
_cell_volume   203.46958040
_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  0.77361780  0.52361780  0.54723559  1.0
  Li  Li1  1  0.22638220  0.97638220  0.45276441  1.0
  Li  Li2  1  0.22638220  0.47638220  0.45276441  1.0
  Li  Li3  1  0.77361780  0.02361780  0.54723559  1.0
  Li  Li4  1  0.50000000  0.75000000  0.00000000  1.0
  Li  Li5  1  0.50000000  0.25000000  0.00000000  1.0
  Au  Au6  1  0.00000000  0.50000000  0.00000000  1.0
  Au  Au7  1  0.00000000  -0.00000000  0.00000000  1.0
  S  S8  1  0.15311705  0.35874412  0.71749024  1.0
  S  S9  1  0.43562781  0.14125588  0.28250976  1.0
  S  S10  1  0.56437219  0.85874412  0.71749024  1.0
  S  S11  1  0.84688295  0.64125588  0.28250976  1.0
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