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K4ZnP2

Elasticity Data ELA

MP-ID: mp-11719 · Space group: R-3m (#166)

Basic Information

Formula
K4ZnP2
MP-ID
mp-11719
Elements
3
Sites
7
Density
1.9695
g/cm³
Volume
239.24
ų
Cell a
9.2852
Å
Cell b
9.2852
Å
Cell c
9.2852
Å
α Angle
35.34
°
β Angle
35.34
°
γ Angle
35.34
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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
10.17 8.6964 26.5 (1,1,1)
18.49 4.7978 48.9 (1,0,0)
19.42 4.5715 9.8 (1,1,0)
20.42 4.3482 1.3 (2,2,2)
24.98 3.5645 30.7 (2,2,1)
24.98 3.5645 61.3 (2,1,2)
30.17 2.9622 5.0 (3,2,2)
30.17 2.9622 10.0 (2,3,2)
30.85 2.8988 1.7 (3,3,3)
31.75 2.8181 100.0 (1,0,-1)
31.75 2.8181 50.0 (0,1,-1)
33.03 2.7116 8.4 (3,3,2)
33.42 2.6808 1.7 (2,1,0)
33.42 2.6808 8.5 (2,0,1)
36.99 2.4299 2.6 (1,-1,-1)
36.99 2.4299 5.3 (1,1,-1)
37.49 2.3989 1.3 (0,2,0)
39.15 2.3009 46.4 (4,3,3)
40.82 2.2107 15.5 (3,1,1)
40.82 2.2107 7.7 (1,3,1)
42.37 2.1332 9.0 (4,4,3)
44.37 2.0417 4.2 (3,3,1)
44.86 2.0206 1.2 (4,3,2)
44.86 2.0206 2.5 (3,4,2)
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Energy Properties

Formation Energy/atom
-0.51350
eV/atom
Energy/atom
-7.79747
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.7975
eV/atom
Volume/atom
34.18
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
0.946
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
17.068
GPa
GVRH
8.485
GPa
Young's Modulus E
21.836
GPa
Poisson Ratio ν
0.287
Pugh Ratio K/G
2.012
Vickers Hardness Est.
0.084
GPa
Ductility
Brittle
Anisotropy
1.204
Lame λ
11.411
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
K · 0.571
Element Family
Alkali-AlkEarth
Solute Fraction
0.429
Interstitial Fraction
0.286

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.2040
Homogeneous Poisson ν
0.2870
Debye Temperature
277.3
K
Sound Velocity
2,314.6
m/s
Homogeneity
0.2870

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-11719
Reference Citation

The crystal structure and related material properties of K4ZnP2 were obtained from the Materials Project database (MP-ID: mp-11719, 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_K4ZnP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.28523987
_cell_length_b   9.28523905
_cell_length_c   9.28523879
_cell_angle_alpha   35.33604320
_cell_angle_beta   35.33605016
_cell_angle_gamma   35.33604435
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K4ZnP2
_chemical_formula_sum   'K4 Zn1 P2'
_cell_volume   239.24127712
_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  0.20857183  0.20857183  0.20857183  1.0
  K  K1  1  0.79142817  0.79142817  0.79142817  1.0
  K  K2  1  0.38530445  0.38530445  0.38530445  1.0
  K  K3  1  0.61469555  0.61469555  0.61469555  1.0
  Zn  Zn4  1  0.00000000  -0.00000000  0.00000000  1.0
  P  P5  1  0.08421057  0.08421057  0.08421057  1.0
  P  P6  1  0.91578943  0.91578943  0.91578943  1.0
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