Navigation

HEAS Data Platform · Materials Science Database

ZrPCN(OF)3

High-Entropy Materials HEA

MP-ID: mp-1105376 · Space group: P-1 (#2)

Basic Information

Formula
ZrPCN(OF)3
MP-ID
mp-1105376
Elements
6
Sites
20
Density
2.2315
g/cm³
Volume
376.84
ų
Cell a
5.4743
Å
Cell b
6.5047
Å
Cell c
10.9026
Å
α Angle
89.25
°
β Angle
76.42
°
γ Angle
86.97
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
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
13.63 6.4955 100.0 (0,1,0)
16.00 5.5398 2.1 (0,1,1)
16.01 5.5363 7.6 (0,1,-1)
16.68 5.3142 5.1 (1,0,0)
16.73 5.2989 15.4 (0,0,2)
16.82 5.2714 14.3 (1,0,1)
20.38 4.3586 35.1 (1,0,-1)
20.71 4.2886 1.2 (1,0,2)
21.05 4.2205 3.9 (1,1,0)
21.16 4.1997 30.5 (1,1,1)
21.64 4.1074 10.3 (0,1,2)
21.65 4.1045 28.7 (0,1,-2)
22.26 3.9943 7.9 (1,-1,1)
24.11 3.6913 2.2 (1,1,-1)
24.39 3.6500 3.4 (1,1,2)
25.08 3.5513 21.2 (1,-1,-1)
25.21 3.5326 3.4 (0,0,3)
25.36 3.5118 3.1 (1,-1,2)
26.39 3.3772 3.5 (1,0,-2)
26.83 3.3230 34.0 (1,0,3)
27.46 3.2478 2.5 (0,2,0)
28.74 3.1059 4.4 (0,2,1)
28.76 3.1046 2.9 (0,2,-1)
29.80 2.9984 9.4 (1,1,3)
Get direct link

Energy Properties

Formation Energy/atom
-2.18914
eV/atom
Energy/atom
-7.40114
eV/atom
Energy above Hull
0.5353
eV/atom
Uncorrected Energy
-7.0564
eV/atom
Volume/atom
18.84
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
2.0012
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.005310
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.300
Element Family
Metalloid-Nonmetal
Solute Fraction
0.700
Interstitial Fraction
0.300

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.6434
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
13.6634
J/mol·K
Ω Parameter
0.7024
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.111%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8321
smaller = more stable mixing
VEC
4.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-12.948
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9172
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1105376
Reference Citation

The crystal structure and related material properties of ZrPCN(OF)3 were obtained from the Materials Project database (MP-ID: mp-1105376, 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_ZrPCN(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47428100
_cell_length_b   6.50465292
_cell_length_c   10.90258141
_cell_angle_alpha   89.24860444
_cell_angle_beta   76.41900449
_cell_angle_gamma   86.96777138
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPCN(OF)3
_chemical_formula_sum   'Zr2 P2 C2 N2 O6 F6'
_cell_volume   376.83882485
_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
  Zr  Zr0  1  0.50000000  0.50000000  0.50000000  1.0
  Zr  Zr1  1  0.00000000  0.50000000  0.00000000  1.0
  P  P2  1  0.41146400  0.67174500  0.19345900  1.0
  P  P3  1  0.58853600  0.32825500  0.80654100  1.0
  C  C4  1  0.32330700  0.92579200  0.24557400  1.0
  C  C5  1  0.67669300  0.07420800  0.75442600  1.0
  N  N6  1  0.26105600  0.09165900  0.28403500  1.0
  N  N7  1  0.73894400  0.90834100  0.71596500  1.0
  O  O8  1  0.66798600  0.67544500  0.09972300  1.0
  O  O9  1  0.33201400  0.32455500  0.90027700  1.0
  O  O10  1  0.43287400  0.54044000  0.30773700  1.0
  O  O11  1  0.56712600  0.45956000  0.69226300  1.0
  O  O12  1  0.21006200  0.60246800  0.12975000  1.0
  O  O13  1  0.78993800  0.39753200  0.87025000  1.0
  F  F14  1  0.81023000  0.65792700  0.43544500  1.0
  F  F15  1  0.18977000  0.34207300  0.56455500  1.0
  F  F16  1  0.70026400  0.23702300  0.44904000  1.0
  F  F17  1  0.29973600  0.76297700  0.55096000  1.0
  F  F18  1  0.10551000  0.73977500  0.89197900  1.0
  F  F19  1  0.89449000  0.26022500  0.10802100  1.0
Get direct link