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KAg2SbS4

Elasticity Data ELA

MP-ID: mp-9490 · Space group: I-42m (#121)

Basic Information

Formula
KAg2SbS4
MP-ID
mp-9490
Elements
4
Sites
8
Density
3.9211
g/cm³
Volume
213.80
ų
Cell a
6.6693
Å
Cell b
6.6693
Å
Cell c
6.6693
Å
α Angle
92.33
°
β Angle
118.67
°
γ Angle
118.67
°
Space Group
I-42m
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.18 5.4782 22.2 (1,0,-1)
18.44 4.8107 1.8 (0,1,-1)
19.21 4.6192 4.0 (1,-1,-1)
26.20 3.4017 24.7 (1,1,-1)
26.76 3.3319 100.0 (2,-1,-1)
30.94 2.8899 6.1 (1,1,-2)
37.39 2.4053 28.3 (0,2,-2)
39.00 2.3096 4.5 (2,-2,-2)
41.73 2.1643 4.8 (2,0,-3)
42.00 2.1514 1.6 (1,2,-2)
42.37 2.1334 1.8 (3,-1,-1)
43.46 2.0821 1.7 (3,-2,-2)
46.57 1.9503 42.7 (2,1,-3)
47.59 1.9108 27.1 (3,-1,-3)
49.29 1.8487 4.1 (1,2,-3)
49.94 1.8261 3.4 (3,0,-3)
53.91 1.7008 7.7 (2,2,-2)
55.13 1.6660 8.0 (4,-2,-2)
56.67 1.6243 2.4 (2,2,-3)
58.44 1.5793 1.5 (4,-2,-3)
60.90 1.5213 7.1 (1,3,-3)
61.18 1.5149 7.4 (1,2,-4)
63.43 1.4665 8.0 (4,-3,-3)
68.51 1.3695 4.9 (4,0,-4)
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Energy Properties

Formation Energy/atom
-0.47151
eV/atom
Energy/atom
-13.79307
eV/atom
Energy above Hull
0.0059
eV/atom
Uncorrected Energy
-3.8092
eV/atom
Volume/atom
26.73
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
0.579
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
30.860
GPa
GVRH
10.721
GPa
Young's Modulus E
28.825
GPa
Poisson Ratio ν
0.344
Pugh Ratio K/G
2.878
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
1.253
Lame λ
23.713
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 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
1.2530
Homogeneous Poisson ν
0.3440
Debye Temperature
190.0
K
Sound Velocity
1,857.7
m/s
Homogeneity
0.3440

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-9490
Reference Citation

The crystal structure and related material properties of KAg2SbS4 were obtained from the Materials Project database (MP-ID: mp-9490, 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_KAg2SbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66930375
_cell_length_b   6.66930375
_cell_length_c   6.66930375
_cell_angle_alpha   92.32653866
_cell_angle_beta   118.66598662
_cell_angle_gamma   118.66598662
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAg2SbS4
_chemical_formula_sum   'K1 Ag2 Sb1 S4'
_cell_volume   213.80070957
_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  0.00000000  0.00000000  0.00000000  1.0
  Ag  Ag1  1  0.50000000  0.75000000  0.25000000  1.0
  Ag  Ag2  1  0.50000000  0.25000000  0.75000000  1.0
  Sb  Sb3  1  0.00000000  0.50000000  0.50000000  1.0
  S  S4  1  0.59804500  0.14836700  0.14836700  1.0
  S  S5  1  0.00000000  0.44967800  0.85163300  1.0
  S  S6  1  0.00000000  0.85163300  0.44967800  1.0
  S  S7  1  0.40195500  0.55032200  0.55032200  1.0
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