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K3Cu3P2

Elasticity Data ELA

MP-ID: mp-7439 · Space group: R-3m (#166)

Basic Information

Formula
K3Cu3P2
MP-ID
mp-7439
Elements
3
Sites
8
Density
3.3253
g/cm³
Volume
184.71
ų
Cell a
7.4199
Å
Cell b
7.4199
Å
Cell c
7.4199
Å
α Angle
44.83
°
β Angle
44.83
°
γ Angle
44.83
°
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
13.29 6.6620 100.0 (1,1,1)
18.64 4.7591 10.4 (1,0,0)
20.18 4.3996 15.6 (1,1,0)
25.46 3.4985 1.1 (2,1,1)
26.76 3.3310 9.2 (2,2,2)
28.82 3.0974 79.7 (2,2,1)
31.63 2.8291 19.9 (1,0,-1)
34.44 2.6040 15.6 (1,2,0)
34.44 2.6040 15.6 (2,1,0)
36.42 2.4669 20.2 (3,2,2)
36.96 2.4318 52.6 (1,1,-1)
37.81 2.3796 29.5 (0,2,0)
37.81 2.3796 14.7 (2,0,0)
40.63 2.2207 8.2 (3,3,3)
41.03 2.1998 15.4 (2,2,0)
41.03 2.1998 30.8 (2,0,2)
41.90 2.1563 35.7 (3,2,1)
43.32 2.0889 3.9 (3,1,1)
48.99 1.8593 8.0 (3,3,1)
49.42 1.8442 1.7 (2,0,-1)
50.09 1.8210 2.2 (2,1,-1)
52.30 1.7492 29.5 (4,2,2)
52.38 1.7468 6.1 (4,3,2)
54.61 1.6804 3.8 (2,3,0)
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Energy Properties

Formation Energy/atom
-0.40729
eV/atom
Energy/atom
-8.98220
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.9822
eV/atom
Volume/atom
23.09
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
1.287
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
25.523
GPa
GVRH
10.614
GPa
Young's Modulus E
27.965
GPa
Poisson Ratio ν
0.317
Pugh Ratio K/G
2.405
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
3.982
Lame λ
18.447
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
K · 0.375
Element Family
Alkali-AlkEarth
Solute Fraction
0.625
Interstitial Fraction
0.250

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
3.9820
Homogeneous Poisson ν
0.3170
Debye Temperature
237.4
K
Sound Velocity
2,000.0
m/s
Homogeneity
0.3170

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7439
Reference Citation

The crystal structure and related material properties of K3Cu3P2 were obtained from the Materials Project database (MP-ID: mp-7439, 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_K3Cu3P2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.41985542
_cell_length_b   7.41985581
_cell_length_c   7.41985581
_cell_angle_alpha   44.82627222
_cell_angle_beta   44.82626881
_cell_angle_gamma   44.82626771
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3Cu3P2
_chemical_formula_sum   'K3 Cu3 P2'
_cell_volume   184.70655395
_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  0.90814348  0.90814348  0.90814348  1.0
  K  K1  1  0.50000000  0.50000000  0.50000000  1.0
  K  K2  1  0.09185652  0.09185652  0.09185652  1.0
  Cu  Cu3  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu4  1  0.50000000  0.50000000  -0.00000000  1.0
  Cu  Cu5  1  -0.00000000  0.50000000  0.50000000  1.0
  P  P6  1  0.25702121  0.25702121  0.25702121  1.0
  P  P7  1  0.74297879  0.74297879  0.74297879  1.0
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