Navigation

HEAS Data Platform · Materials Science Database

Cu3PSe4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-5756 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Cu3PSe4
MP-ID
mp-5756
Elements
3
Sites
16
Density
5.4778
g/cm³
Volume
325.85
ų
Cell a
6.3710
Å
Cell b
6.6659
Å
Cell c
7.6728
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmn2_1
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
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
18.10 4.9015 1.3 (1,0,1)
19.27 4.6057 1.8 (1,1,0)
23.19 3.8364 1.2 (0,0,2)
26.75 3.3330 46.7 (0,2,0)
26.81 3.3250 100.0 (0,1,2)
28.01 3.1855 83.3 (2,0,0)
29.21 3.0570 3.4 (0,2,1)
30.26 2.9532 38.0 (1,2,0)
30.32 2.9477 72.9 (1,1,2)
32.49 2.7561 1.4 (1,2,1)
33.29 2.6915 3.6 (2,1,1)
35.69 2.5161 1.3 (0,2,2)
36.67 2.4508 3.0 (2,0,2)
37.91 2.3735 2.0 (1,0,3)
39.12 2.3029 14.8 (2,2,0)
39.16 2.3002 34.6 (2,1,2)
40.92 2.2057 2.8 (2,2,1)
42.35 2.1343 1.7 (0,3,1)
44.78 2.0237 1.3 (1,3,1)
44.79 2.0235 1.1 (3,1,0)
45.96 1.9744 2.1 (2,2,2)
47.00 1.9334 1.4 (1,2,3)
47.27 1.9228 76.4 (0,3,2)
47.39 1.9182 39.4 (0,0,4)
Get direct link

Energy Properties

Formation Energy/atom
-0.20216
eV/atom
Energy/atom
-12.55075
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.5508
eV/atom
Volume/atom
20.37
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
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
62.703
GPa
GVRH
27.883
GPa
Young's Modulus E
72.851
GPa
Poisson Ratio ν
0.306
Pugh Ratio K/G
2.249
Vickers Hardness Est.
2.430
GPa
Ductility
Brittle
Anisotropy
0.264
Lame λ
44.114
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.125

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9743
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1005
J/mol·K
Ω Parameter
2.4561
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.836%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3021
smaller = more stable mixing
VEC
6.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.625
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8869
SS Former
1
Phase Tendency
SS

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.530
Family
Interstitial Alloy
Matrix Element
Se · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2640
Homogeneous Poisson ν
0.3060
Debye Temperature
369.3
K
Sound Velocity
2,522.1
m/s
Homogeneity
0.3060

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-5756
Reference Citation

The crystal structure and related material properties of Cu3PSe4 were obtained from the Materials Project database (MP-ID: mp-5756, 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_Cu3PSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37096518
_cell_length_b   6.66590831
_cell_length_c   7.67275642
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3PSe4
_chemical_formula_sum   'Cu6 P2 Se8'
_cell_volume   325.84868926
_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
  Cu  Cu0  1  0.00919585  0.82367069  0.25379302  1.0
  Cu  Cu1  1  0.50919585  0.17632931  0.24620698  1.0
  Cu  Cu2  1  0.50919585  0.17632931  0.75379302  1.0
  Cu  Cu3  1  0.00919585  0.82367069  0.74620698  1.0
  Cu  Cu4  1  0.99715447  0.34610941  -0.00000000  1.0
  Cu  Cu5  1  0.49715447  0.65389059  0.50000000  1.0
  P  P6  1  0.50023908  0.67220953  -0.00000000  1.0
  P  P7  1  0.00023908  0.32779047  0.50000000  1.0
  Se  Se8  1  0.35659910  0.32096014  0.50000000  1.0
  Se  Se9  1  0.85659910  0.67903986  -0.00000000  1.0
  Se  Se10  1  0.87534067  0.64513157  0.50000000  1.0
  Se  Se11  1  0.37534067  0.35486843  -0.00000000  1.0
  Se  Se12  1  0.38277649  0.83604601  0.24230346  1.0
  Se  Se13  1  0.88277649  0.16395399  0.25769654  1.0
  Se  Se14  1  0.88277649  0.16395399  0.74230346  1.0
  Se  Se15  1  0.38277649  0.83604601  0.75769654  1.0
Get direct link