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Cr2PIO4

High-Entropy Materials HEA

MP-ID: mp-557217 · Space group: P2_1/c (#14)

Basic Information

Formula
Cr2PIO4
MP-ID
mp-557217
Elements
4
Sites
32
Density
4.1635
g/cm³
Volume
519.87
ų
Cell a
6.4308
Å
Cell b
6.5280
Å
Cell c
12.7926
Å
α Angle
104.53
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic 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
14.05 6.3054 17.3 (0,1,-1)
14.30 6.1918 1.5 (0,0,2)
17.28 5.1317 33.4 (0,1,1)
19.70 4.5073 1.9 (1,-1,0)
19.70 4.5073 1.9 (1,1,0)
19.72 4.5023 5.3 (1,-1,1)
19.72 4.5023 5.3 (1,1,-1)
19.91 4.4604 2.3 (1,0,2)
19.91 4.4604 2.3 (1,0,-2)
22.58 3.9376 3.1 (0,1,-3)
25.64 3.4738 18.0 (1,0,3)
25.64 3.4738 18.0 (1,0,-3)
26.46 3.3686 24.4 (1,-1,-2)
26.46 3.3686 24.4 (1,1,2)
27.74 3.2154 51.0 (2,0,0)
28.24 3.1596 10.5 (0,2,0)
28.31 3.1527 100.0 (0,2,-2)
28.64 3.1165 5.3 (0,1,3)
28.68 3.1122 18.9 (2,0,1)
28.68 3.1122 18.9 (2,0,-1)
28.84 3.0959 72.7 (0,0,4)
30.72 2.9105 19.5 (1,-2,1)
30.72 2.9105 19.5 (1,2,-1)
31.23 2.8645 49.3 (2,-1,1)
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Energy Properties

Formation Energy/atom
-2.10128
eV/atom
Energy/atom
-7.85595
eV/atom
Energy above Hull
0.0185
eV/atom
Uncorrected Energy
-7.0127
eV/atom
Volume/atom
16.25
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
AFM
Mag. Sites
8
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 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
1.2130
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0849
J/mol·K
Ω Parameter
15.4124
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
36.570%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7584
smaller = more stable mixing
VEC
4.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.432
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8750
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-557217
Reference Citation

The crystal structure and related material properties of Cr2PIO4 were obtained from the Materials Project database (MP-ID: mp-557217, 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_Cr2PIO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43080100
_cell_length_b   6.52798448
_cell_length_c   12.79264117
_cell_angle_alpha   104.52749024
_cell_angle_beta   89.99971402
_cell_angle_gamma   90.00041885
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2PIO4
_chemical_formula_sum   'Cr8 P4 I4 O16'
_cell_volume   519.86676137
_cell_formula_units_Z   4
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  0.35068600  0.06255500  0.60322500  1.0
  Cr  Cr1  1  0.85068200  0.43740400  0.89675200  1.0
  Cr  Cr2  1  0.01231200  0.30437700  0.39285900  1.0
  Cr  Cr3  1  0.51228900  0.19560600  0.10712500  1.0
  Cr  Cr4  1  0.14933900  0.56271800  0.10322500  1.0
  Cr  Cr5  1  0.64926600  0.93730900  0.39676700  1.0
  Cr  Cr6  1  0.98770400  0.69568600  0.60712300  1.0
  Cr  Cr7  1  0.48767500  0.80431900  0.89286300  1.0
  P  P8  1  0.36878900  0.30487100  0.87786600  1.0
  P  P9  1  0.86878600  0.19513500  0.62214200  1.0
  P  P10  1  0.13123000  0.80484800  0.37784900  1.0
  P  P11  1  0.63123100  0.69516000  0.12215000  1.0
  I  I12  1  0.52999200  0.33958100  0.34019500  1.0
  I  I13  1  0.47000000  0.66040500  0.65980200  1.0
  I  I14  1  0.02999100  0.16041500  0.15980800  1.0
  I  I15  1  0.96999800  0.83959100  0.84020200  1.0
  O  O16  1  0.17391500  0.70535900  0.26094900  1.0
  O  O17  1  0.67390500  0.79465600  0.23906200  1.0
  O  O18  1  0.82609300  0.29465100  0.73904800  1.0
  O  O19  1  0.32608600  0.20535400  0.76095600  1.0
  O  O20  1  0.33438700  0.90329800  0.43847400  1.0
  O  O21  1  0.66563100  0.09667800  0.56152000  1.0
  O  O22  1  0.83438600  0.59670800  0.06153200  1.0
  O  O23  1  0.16563500  0.40331200  0.93849400  1.0
  O  O24  1  0.53097500  0.49006100  0.89147500  1.0
  O  O25  1  0.96903600  0.99003200  0.39146700  1.0
  O  O26  1  0.46904100  0.50997400  0.10853900  1.0
  O  O27  1  0.03097100  0.00994400  0.60853200  1.0
  O  O28  1  0.96349200  0.36154900  0.56379000  1.0
  O  O29  1  0.03649400  0.63842400  0.43619200  1.0
  O  O30  1  0.53649700  0.86156700  0.06380300  1.0
  O  O31  1  0.46348700  0.13845400  0.93621400  1.0
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