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Cr4PN3O16

High-Entropy Materials HEA

MP-ID: mp-734315 · Space group: R3m (#160)

Basic Information

Formula
Cr4PN3O16
MP-ID
mp-734315
Elements
4
Sites
24
Density
1.9781
g/cm³
Volume
450.76
ų
Cell a
7.8831
Å
Cell b
7.8831
Å
Cell c
7.8831
Å
α Angle
102.22
°
β Angle
102.22
°
γ Angle
102.22
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
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
11.92 7.4218 37.5 (1,0,0)
14.44 6.1357 23.6 (1,0,-1)
18.76 4.7289 36.0 (1,1,-1)
19.05 4.6597 40.7 (1,1,0)
23.76 3.7456 100.0 (2,0,-1)
23.98 3.7109 59.7 (2,0,0)
25.14 3.5424 18.7 (2,-1,-1)
25.77 3.4565 2.6 (1,1,1)
28.10 3.1753 1.5 (2,-1,1)
29.11 3.0678 20.4 (2,0,-2)
29.66 3.0115 8.0 (2,1,0)
29.66 3.0115 15.9 (2,0,1)
31.56 2.8352 1.3 (2,1,-2)
34.86 2.5737 1.2 (3,-1,-1)
36.31 2.4739 25.5 (2,2,-1)
37.91 2.3734 1.1 (3,0,-2)
38.06 2.3645 4.4 (2,2,-2)
38.65 2.3299 2.0 (2,2,0)
38.83 2.3191 5.7 (3,-1,-2)
39.27 2.2944 1.6 (3,1,-1)
39.27 2.2944 3.1 (3,-1,1)
40.90 2.2063 12.6 (3,1,-2)
41.46 2.1781 5.3 (3,1,0)
43.46 2.0822 2.3 (2,2,-3)
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Energy Properties

Formation Energy/atom
-0.61297
eV/atom
Energy/atom
-6.78838
eV/atom
Energy above Hull
1.0611
eV/atom
Uncorrected Energy
-5.9972
eV/atom
Volume/atom
18.78
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
5.9989
μB
Mag. Ordering
FiM
Mag. Sites
19
Magnetization/Volume
0.013310
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.167

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9613
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9921
J/mol·K
Ω Parameter
0.4474
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
34.356%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6739
smaller = more stable mixing
VEC
4.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.521
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6934
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-734315
Reference Citation

The crystal structure and related material properties of Cr4PN3O16 were obtained from the Materials Project database (MP-ID: mp-734315, 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_Cr4PN3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.88305294
_cell_length_b   7.88305294
_cell_length_c   7.88305261
_cell_angle_alpha   102.21720949
_cell_angle_beta   102.21720949
_cell_angle_gamma   102.21720240
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr4PN3O16
_chemical_formula_sum   'Cr4 P1 N3 O16'
_cell_volume   450.76270051
_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
  Cr  Cr0  1  0.37321900  0.75424700  0.37321900  1.0
  Cr  Cr1  1  0.37321900  0.37321900  0.75424700  1.0
  Cr  Cr2  1  0.75424700  0.37321900  0.37321900  1.0
  Cr  Cr3  1  0.99888300  0.99888300  0.99888300  1.0
  P  P4  1  0.32212900  0.32212900  0.32212900  1.0
  N  N5  1  0.95015900  0.49948100  0.95015900  1.0
  N  N6  1  0.95015900  0.95015900  0.49948100  1.0
  N  N7  1  0.49948100  0.95015900  0.95015900  1.0
  O  O8  1  0.30025000  0.50693500  0.30025000  1.0
  O  O9  1  0.30025000  0.30025000  0.50693500  1.0
  O  O10  1  0.50693500  0.30025000  0.30025000  1.0
  O  O11  1  0.57765400  0.83048900  0.36097100  1.0
  O  O12  1  0.36097100  0.57765400  0.83048900  1.0
  O  O13  1  0.83048900  0.36097100  0.57765400  1.0
  O  O14  1  0.36097100  0.83048900  0.57765400  1.0
  O  O15  1  0.57765400  0.36097100  0.83048900  1.0
  O  O16  1  0.83048900  0.57765400  0.36097100  1.0
  O  O17  1  0.24029500  0.83097000  0.24029500  1.0
  O  O18  1  0.24029500  0.24029500  0.83097000  1.0
  O  O19  1  0.83097000  0.24029500  0.24029500  1.0
  O  O20  1  0.17553800  0.17553800  0.17553800  1.0
  O  O21  1  0.87033400  0.08457400  0.87033400  1.0
  O  O22  1  0.87033400  0.87033400  0.08457400  1.0
  O  O23  1  0.08457400  0.87033400  0.87033400  1.0
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