CrNiP2O9

High-Entropy Materials HEA

MP-ID: mp-1044071 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

CrNiP2O9

MP-ID

mp-1044071

Elements

Sites

Density

3.0893

g/cm³

Volume

680.78

Å³

Cell a

6.3130

Cell b

7.8594

Cell c

13.7210

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.90	6.8605	100.0	(0,0,2)
12.98	6.8198	32.7	(0,1,1)
17.16	5.1684	70.8	(0,1,2)
18.02	4.9218	32.1	(1,1,0)
19.16	4.6328	72.8	(1,1,1)
22.23	3.9991	43.3	(1,1,2)
22.49	3.9530	24.6	(0,1,3)
22.63	3.9297	10.7	(0,2,0)
23.55	3.7778	83.2	(0,2,1)
26.13	3.4099	16.1	(0,2,2)
26.61	3.3504	1.2	(1,1,3)
27.52	3.2417	3.8	(1,2,1)
28.27	3.1565	15.9	(2,0,0)
28.39	3.1439	25.5	(0,1,4)
29.64	3.0140	1.2	(1,0,4)
29.98	2.9806	31.3	(0,2,3)
31.19	2.8675	7.3	(2,0,2)
31.22	2.8645	72.4	(2,1,1)
31.80	2.8142	9.3	(1,1,4)
33.26	2.6938	18.8	(2,1,2)
34.62	2.5908	27.8	(0,1,5)
34.71	2.5842	15.4	(0,2,4)
34.87	2.5733	19.6	(0,3,1)
36.43	2.4666	19.5	(2,1,3)

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Energy Properties

Formation Energy/atom

-2.03084

eV/atom

Energy/atom

-7.47667

eV/atom

Energy above Hull

0.1102

eV/atom

Uncorrected Energy

-6.6518

eV/atom

Volume/atom

13.09

Å³

c/a Ratio

2.1735

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.5099

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.016910

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.692

Element Family

Metalloid-Nonmetal

Solute Fraction

0.308

Interstitial Fraction

0.154

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9372

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7915

J/mol·K

Ω Parameter

2.1223

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.871%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6815

smaller = more stable mixing

VEC

4.769

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.422

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6760

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedgoa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044071

Reference Citation

The crystal structure and related material properties of CrNiP2O9 were obtained from the Materials Project database (MP-ID: mp-1044071, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_CrNiP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31295100
_cell_length_b   7.85935600
_cell_length_c   13.72097100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNiP2O9
_chemical_formula_sum   'Cr4 Ni4 P8 O36'
_cell_volume   680.77598314
_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  0.75000000  0.85202500  0.88317100  1.0
  Cr  Cr1  1  0.25000000  0.14797500  0.11682900  1.0
  Cr  Cr2  1  0.25000000  0.35202500  0.61682900  1.0
  Cr  Cr3  1  0.75000000  0.64797500  0.38317100  1.0
  Ni  Ni4  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni5  1  0.50000000  0.00000000  0.50000000  1.0
  Ni  Ni6  1  0.00000000  0.00000000  0.50000000  1.0
  Ni  Ni7  1  0.00000000  0.50000000  0.00000000  1.0
  P  P8  1  0.25000000  0.84482800  0.93955800  1.0
  P  P9  1  0.75000000  0.15517200  0.06044200  1.0
  P  P10  1  0.75000000  0.34482800  0.56044200  1.0
  P  P11  1  0.25000000  0.65517200  0.43955800  1.0
  P  P12  1  0.75000000  0.88980000  0.69079600  1.0
  P  P13  1  0.25000000  0.11020000  0.30920400  1.0
  P  P14  1  0.25000000  0.38980000  0.80920400  1.0
  P  P15  1  0.75000000  0.61020000  0.19079600  1.0
  O  O16  1  0.04886100  0.10083100  0.37102900  1.0
  O  O17  1  0.54886100  0.89916900  0.62897100  1.0
  O  O18  1  0.95113900  0.60083100  0.12897100  1.0
  O  O19  1  0.45113900  0.39916900  0.87102900  1.0
  O  O20  1  0.95113900  0.89916900  0.62897100  1.0
  O  O21  1  0.45113900  0.10083100  0.37102900  1.0
  O  O22  1  0.04886100  0.39916900  0.87102900  1.0
  O  O23  1  0.54886100  0.60083100  0.12897100  1.0
  O  O24  1  0.25000000  0.83997400  0.48108100  1.0
  O  O25  1  0.75000000  0.16002600  0.51891900  1.0
  O  O26  1  0.75000000  0.33997400  0.01891900  1.0
  O  O27  1  0.25000000  0.66002600  0.98108100  1.0
  O  O28  1  0.75000000  0.66365800  0.94533700  1.0
  O  O29  1  0.25000000  0.33634200  0.05466300  1.0
  O  O30  1  0.25000000  0.16365800  0.55466300  1.0
  O  O31  1  0.75000000  0.83634200  0.44533700  1.0
  O  O32  1  0.75000000  0.72658500  0.75671500  1.0
  O  O33  1  0.25000000  0.27341500  0.24328500  1.0
  O  O34  1  0.25000000  0.22658500  0.74328500  1.0
  O  O35  1  0.75000000  0.77341500  0.25671500  1.0
  O  O36  1  0.44623000  0.63364400  0.37453500  1.0
  O  O37  1  0.94623000  0.36635600  0.62546500  1.0
  O  O38  1  0.55377000  0.13364400  0.12546500  1.0
  O  O39  1  0.05377000  0.86635600  0.87453500  1.0
  O  O40  1  0.55377000  0.36635600  0.62546500  1.0
  O  O41  1  0.05377000  0.63364400  0.37453500  1.0
  O  O42  1  0.44623000  0.86635600  0.87453500  1.0
  O  O43  1  0.94623000  0.13364400  0.12546500  1.0
  O  O44  1  0.75000000  0.47502400  0.27494300  1.0
  O  O45  1  0.25000000  0.52497600  0.72505700  1.0
  O  O46  1  0.25000000  0.97502400  0.22505700  1.0
  O  O47  1  0.75000000  0.02497600  0.77494300  1.0
  O  O48  1  0.75000000  0.47713000  0.47730600  1.0
  O  O49  1  0.25000000  0.52287000  0.52269400  1.0
  O  O50  1  0.25000000  0.97713000  0.02269400  1.0
  O  O51  1  0.75000000  0.02287000  0.97730600  1.0

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