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KAuC2

Elasticity Data ELA

MP-ID: mp-10423 · Space group: P4/mmm (#123)

Basic Information

Formula
KAuC2
MP-ID
mp-10423
Elements
3
Sites
4
Density
4.3684
g/cm³
Volume
98.86
ų
Cell a
4.3433
Å
Cell b
4.3433
Å
Cell c
5.2409
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
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
16.92 5.2409 25.9 (0,0,1)
20.45 4.3433 61.4 (1,0,0)
26.66 3.3442 100.0 (1,0,1)
29.08 3.0712 56.2 (1,1,0)
33.83 2.6497 22.1 (1,1,1)
34.22 2.6205 15.5 (0,0,2)
40.19 2.2437 17.8 (1,0,2)
41.59 2.1716 20.8 (2,0,0)
45.20 2.0062 10.7 (2,0,1)
45.50 1.9934 27.7 (1,1,2)
46.77 1.9424 14.4 (2,1,0)
50.08 1.8213 36.8 (2,1,1)
52.37 1.7470 2.4 (0,0,3)
54.91 1.6721 15.8 (2,0,2)
56.80 1.6208 15.3 (1,0,3)
59.21 1.5604 12.0 (2,1,2)
60.27 1.5356 6.7 (2,2,0)
61.02 1.5185 6.1 (1,1,3)
63.09 1.4736 4.3 (2,2,1)
64.35 1.4478 2.8 (3,0,0)
67.07 1.3955 7.7 (3,0,1)
68.29 1.3735 9.2 (3,1,0)
68.99 1.3612 4.3 (2,0,3)
70.94 1.3286 6.2 (3,1,1)
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Energy Properties

Formation Energy/atom
0.15542
eV/atom
Energy/atom
-18.96900
eV/atom
Energy above Hull
0.3378
eV/atom
Uncorrected Energy
-5.5355
eV/atom
Volume/atom
24.72
ų
c/a Ratio
1.2067

Electronic Properties

Metallic
Non-metal
Band Gap
2.025
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
34.812
GPa
GVRH
17.635
GPa
Young's Modulus E
45.262
GPa
Poisson Ratio ν
0.283
Pugh Ratio K/G
1.974
Vickers Hardness Est.
1.837
GPa
Ductility
Brittle
Anisotropy
41.606
Lame λ
23.055
GPa

Feature Analysis

Composition Overview

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

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
41.6060
Homogeneous Poisson ν
0.2830
Debye Temperature
241.6
K
Sound Velocity
2,239.6
m/s
Homogeneity
0.2830

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-10423
Reference Citation

The crystal structure and related material properties of KAuC2 were obtained from the Materials Project database (MP-ID: mp-10423, 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_KAuC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34328200
_cell_length_b   4.34328200
_cell_length_c   5.24089600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAuC2
_chemical_formula_sum   'K1 Au1 C2'
_cell_volume   98.86477854
_cell_formula_units_Z   1
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
  K  K0  1  0.50000000  0.50000000  0.50000000  1.0
  Au  Au1  1  0.00000000  0.00000000  0.00000000  1.0
  C  C2  1  0.00000000  0.00000000  0.61908400  1.0
  C  C3  1  0.00000000  0.00000000  0.38091600  1.0
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