Navigation

HEAS Data Platform · Materials Science Database

KAg2PS4

Elasticity Data ELA

MP-ID: mp-12532 · Space group: I-42m (#121)

Basic Information

Formula
KAg2PS4
MP-ID
mp-12532
Elements
4
Sites
8
Density
3.6503
g/cm³
Volume
188.36
ų
Cell a
6.3516
Å
Cell b
6.3516
Å
Cell c
6.3516
Å
α Angle
95.13
°
β Angle
117.08
°
γ Angle
117.08
°
Space Group
I-42m
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
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
16.91 5.2440 3.2 (0,1,0)
18.93 4.6879 20.5 (1,0,0)
20.73 4.2856 15.7 (1,-1,-1)
26.90 3.3148 24.8 (1,1,-1)
28.21 3.1631 100.0 (0,1,1)
31.94 2.8020 8.7 (1,1,0)
34.17 2.6238 1.9 (1,-1,-2)
34.20 2.6220 12.0 (0,2,0)
38.40 2.3439 26.8 (2,0,0)
42.17 2.1428 2.5 (2,-2,-2)
42.23 2.1399 2.7 (1,2,-1)
43.15 2.0965 13.2 (2,1,-1)
44.01 2.0573 1.5 (0,2,1)
44.03 2.0565 9.3 (1,1,1)
46.60 1.9489 7.9 (1,-2,-2)
48.33 1.8832 40.1 (1,2,0)
50.73 1.7996 26.0 (1,-1,-3)
52.34 1.7480 1.5 (0,3,0)
55.44 1.6574 5.4 (2,2,-2)
58.35 1.5815 7.1 (0,2,2)
58.39 1.5804 1.8 (2,2,-1)
59.81 1.5462 1.3 (1,2,1)
59.83 1.5458 2.7 (1,3,-1)
61.92 1.4985 2.4 (0,3,1)
Get direct link

Energy Properties

Formation Energy/atom
-0.72155
eV/atom
Energy/atom
-4.31934
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-4.0678
eV/atom
Volume/atom
23.55
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
1.250
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
36.776
GPa
GVRH
13.319
GPa
Young's Modulus E
35.653
GPa
Poisson Ratio ν
0.338
Pugh Ratio K/G
2.761
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
1.259
Lame λ
27.897
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
0.125

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.2590
Homogeneous Poisson ν
0.3380
Debye Temperature
230.2
K
Sound Velocity
2,144.3
m/s
Homogeneity
0.3380

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-12532
Reference Citation

The crystal structure and related material properties of KAg2PS4 were obtained from the Materials Project database (MP-ID: mp-12532, 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_KAg2PS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35157196
_cell_length_b   6.35157196
_cell_length_c   6.35157196
_cell_angle_alpha   95.13316588
_cell_angle_beta   117.08195893
_cell_angle_gamma   117.08195893
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAg2PS4
_chemical_formula_sum   'K1 Ag2 P1 S4'
_cell_volume   188.36109720
_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  0.50000000  0.50000000  1.0
  Ag  Ag1  1  0.50000000  0.25000000  0.75000000  1.0
  Ag  Ag2  1  0.50000000  0.75000000  0.25000000  1.0
  P  P3  1  0.00000000  0.00000000  0.00000000  1.0
  S  S4  1  0.00000000  0.68141200  0.04478100  1.0
  S  S5  1  0.00000000  0.04478100  0.68141200  1.0
  S  S6  1  0.63663100  0.95521900  0.95521900  1.0
  S  S7  1  0.36336900  0.31858800  0.31858800  1.0
Get direct link