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K2SbAu

Elasticity Data ELA

MP-ID: mp-863757 · Space group: Cmcm (#63)

Basic Information

Formula
K2SbAu
MP-ID
mp-863757
Elements
3
Sites
8
Density
4.8648
g/cm³
Volume
270.97
ų
Cell a
6.5699
Å
Cell b
6.5699
Å
Cell c
6.5390
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
106.25
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
14.04 6.3074 100.0 (1,0,0)
16.87 5.2556 94.7 (1,-1,0)
19.55 4.5397 27.4 (1,0,1)
26.40 3.3762 2.2 (1,1,1)
27.86 3.2019 40.5 (2,-1,0)
28.30 3.1537 7.6 (2,0,0)
30.80 2.9027 64.3 (1,0,2)
31.10 2.8756 43.5 (2,-1,1)
31.49 2.8406 4.6 (2,0,1)
32.25 2.7761 7.9 (1,-1,2)
34.12 2.6278 18.9 (2,-2,0)
35.20 2.5498 31.9 (2,1,0)
35.68 2.5167 52.2 (1,1,2)
37.87 2.3756 9.4 (2,1,1)
39.39 2.2876 18.3 (2,-1,2)
39.71 2.2698 53.8 (2,0,2)
41.29 2.1866 2.6 (3,-1,0)
43.02 2.1025 6.1 (3,0,0)
43.65 2.0737 1.3 (3,-1,1)
43.95 2.0601 3.5 (1,0,3)
44.22 2.0482 2.8 (2,-2,2)
44.61 2.0313 5.9 (3,-2,0)
45.09 2.0106 6.8 (2,1,2)
45.31 2.0016 5.4 (3,0,1)
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Energy Properties

Formation Energy/atom
-0.61943
eV/atom
Energy/atom
-22.70138
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.7014
eV/atom
Volume/atom
33.87
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.003
eV
Direct Gap
No
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
16.330
GPa
GVRH
8.023
GPa
Young's Modulus E
20.682
GPa
Poisson Ratio ν
0.289
Pugh Ratio K/G
2.035
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
1.899
Lame λ
10.981
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
K · 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
1.8990
Homogeneous Poisson ν
0.2890
Debye Temperature
141.8
K
Sound Velocity
1,432.4
m/s
Homogeneity
0.2890

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-863757
Reference Citation

The crystal structure and related material properties of K2SbAu were obtained from the Materials Project database (MP-ID: mp-863757, 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_K2SbAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.56992720
_cell_length_b   6.56992720
_cell_length_c   6.53895759
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   106.25088571
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2SbAu
_chemical_formula_sum   'K4 Sb2 Au2'
_cell_volume   270.97015802
_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
  K  K0  1  0.83588694  0.49485381  0.75000000  1.0
  K  K1  1  0.50514619  0.16411306  0.25000000  1.0
  K  K2  1  0.49485381  0.83588694  0.75000000  1.0
  K  K3  1  0.16411306  0.50514619  0.25000000  1.0
  Sb  Sb4  1  0.73381484  0.73381484  0.25000000  1.0
  Sb  Sb5  1  0.26618516  0.26618516  0.75000000  1.0
  Au  Au6  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Au  Au7  1  -0.00000000  -0.00000000  0.50000000  1.0
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