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Cu3PF12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1147629 · Space group: Im-3m (#229)

Basic Information

Formula
Cu3PF12
MP-ID
mp-1147629
Elements
3
Sites
16
Density
3.5470
g/cm³
Volume
210.48
ų
Cell a
6.4904
Å
Cell b
6.4905
Å
Cell c
6.4905
Å
α Angle
109.47
°
β Angle
109.47
°
γ Angle
109.47
°
Space Group
Im-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 20)
2θd (Å)Ihkl
23.74 3.7473 100.0 (1,1,-1)
33.83 2.6497 10.4 (0,2,0)
33.83 2.6497 10.4 (2,0,-2)
37.97 2.3700 2.2 (2,1,-1)
37.97 2.3700 1.1 (2,-1,1)
45.27 2.0030 2.5 (3,0,-1)
48.59 1.8736 25.3 (2,2,-2)
51.75 1.7665 1.0 (0,3,0)
51.75 1.7665 1.0 (3,-2,-2)
54.78 1.6758 5.2 (1,3,-1)
54.78 1.6758 26.0 (3,1,-1)
60.52 1.5298 5.1 (2,2,0)
60.52 1.5298 1.7 (4,-2,-2)
63.27 1.4698 1.5 (3,1,0)
71.17 1.3249 2.1 (0,4,0)
71.17 1.3249 10.3 (4,0,0)
76.22 1.2491 5.3 (1,3,1)
76.22 1.2491 7.4 (5,-1,-1)
81.17 1.1850 2.8 (4,2,-2)
81.17 1.1850 1.4 (4,-2,2)
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Energy Properties

Formation Energy/atom
-2.16305
eV/atom
Energy/atom
-4.70605
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.9793
eV/atom
Volume/atom
13.15
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
1.8212
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.008650
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.750
Element Family
Metalloid-Nonmetal
Solute Fraction
0.250
Interstitial Fraction
0.063

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7029
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
5.8441
J/mol·K
Ω Parameter
2.8016
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
46.895%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8715
smaller = more stable mixing
VEC
6.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.656
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6398
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.675
Family
Interstitial Alloy
Matrix Element
F · 0.750

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1147629
Reference Citation

The crystal structure and related material properties of Cu3PF12 were obtained from the Materials Project database (MP-ID: mp-1147629, 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_Cu3PF12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49044457
_cell_length_b   6.49044541
_cell_length_c   6.49044516
_cell_angle_alpha   109.47121985
_cell_angle_beta   109.47122246
_cell_angle_gamma   109.47121619
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3PF12
_chemical_formula_sum   'Cu3 P1 F12'
_cell_volume   210.47550466
_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
  Cu  Cu0  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu1  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu2  1  0.00000000  0.50000000  0.50000000  1.0
  P  P3  1  0.00000000  0.00000000  0.00000000  1.0
  F  F4  1  0.50000000  0.25000000  0.75000000  1.0
  F  F5  1  0.78579087  0.78579087  -0.00000000  1.0
  F  F6  1  0.78579087  0.00000000  0.78579087  1.0
  F  F7  1  0.21420913  0.00000000  0.21420913  1.0
  F  F8  1  0.00000000  0.21420913  0.21420913  1.0
  F  F9  1  0.21420913  0.21420913  0.00000000  1.0
  F  F10  1  -0.00000000  0.78579087  0.78579087  1.0
  F  F11  1  0.50000000  0.75000000  0.25000000  1.0
  F  F12  1  0.75000000  0.50000000  0.25000000  1.0
  F  F13  1  0.25000000  0.50000000  0.75000000  1.0
  F  F14  1  0.75000000  0.25000000  0.50000000  1.0
  F  F15  1  0.25000000  0.75000000  0.50000000  1.0
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