Cr2P2O9

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1040982 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Cr2P2O9

MP-ID

mp-1040982

Elements

Sites

Density

3.0314

g/cm³

Volume

679.11

Å³

Cell a

6.3548

Cell b

7.7563

Cell c

13.7781

α Angle

90.04

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
12.85	6.8891	100.0	(0,0,2)
13.10	6.7609	13.2	(0,1,-1)
13.10	6.7569	13.2	(0,1,1)
17.21	5.1525	46.5	(0,1,-2)
17.22	5.1490	46.4	(0,1,2)
18.05	4.9156	19.7	(1,1,0)
18.05	4.9156	19.7	(1,-1,0)
19.17	4.6304	22.8	(1,1,-1)
19.17	4.6304	22.8	(1,-1,1)
19.17	4.6292	22.8	(1,1,1)
19.17	4.6291	22.8	(1,-1,-1)
22.21	4.0022	13.5	(1,1,-2)
22.21	4.0022	13.5	(1,-1,2)
22.22	4.0006	13.5	(1,1,2)
22.22	4.0006	13.5	(1,-1,-2)
22.49	3.9531	10.6	(0,1,-3)
22.51	3.9507	10.6	(0,1,3)
22.93	3.8781	10.1	(0,2,0)
23.83	3.7337	50.7	(0,2,-1)
23.84	3.7324	50.9	(0,2,1)
26.37	3.3804	7.4	(0,2,-2)
26.38	3.3785	7.4	(0,2,2)
27.71	3.2192	1.3	(1,2,-1)
27.71	3.2192	1.3	(1,-2,1)

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Energy Properties

Formation Energy/atom

-2.32274

eV/atom

Energy/atom

-8.06648

eV/atom

Energy above Hull

0.0737

eV/atom

Uncorrected Energy

-7.2833

eV/atom

Volume/atom

13.06

Å³

c/a Ratio

2.1682

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.9979

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.023560

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

0.8305

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.9049

J/mol·K

Ω Parameter

8.9057

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.423%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7145

smaller = more stable mixing

VEC

4.462

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.327

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7560

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.598

Family

Interstitial Alloy

Matrix Element

O · 0.692

Related Tasks

Related computation task IDs (1)

aaaedoal

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1040982

Reference Citation

The crystal structure and related material properties of Cr2P2O9 were obtained from the Materials Project database (MP-ID: mp-1040982, 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

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Raw CIF Data

# generated using pymatgen
data_Cr2P2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35474900
_cell_length_b   7.75627341
_cell_length_c   13.77809789
_cell_angle_alpha   90.03920432
_cell_angle_beta   89.99970184
_cell_angle_gamma   89.99953994
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2P2O9
_chemical_formula_sum   'Cr8 P8 O36'
_cell_volume   679.11085969
_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  0.75000500  0.34853600  0.88172000  1.0
  Cr  Cr1  1  0.24998700  0.65142500  0.11832500  1.0
  Cr  Cr2  1  0.24997800  0.84886300  0.61834600  1.0
  Cr  Cr3  1  0.75000400  0.15117300  0.38175100  1.0
  Cr  Cr4  1  0.49998800  0.00003800  0.00003000  1.0
  Cr  Cr5  1  0.50005800  0.49998800  0.49998900  1.0
  Cr  Cr6  1  0.99997100  0.50002600  0.49999300  1.0
  Cr  Cr7  1  0.99996900  0.00006700  0.00002100  1.0
  P  P8  1  0.24997400  0.34755700  0.93787500  1.0
  P  P9  1  0.75001700  0.65243400  0.06212600  1.0
  P  P10  1  0.75000800  0.84766600  0.56208400  1.0
  P  P11  1  0.24999600  0.15238400  0.43787900  1.0
  P  P12  1  0.75000000  0.39340600  0.69218100  1.0
  P  P13  1  0.74999500  0.10661400  0.19227200  1.0
  P  P14  1  0.25001000  0.89330200  0.80773700  1.0
  P  P15  1  0.25002700  0.60653400  0.30779500  1.0
  O  O16  1  0.05039400  0.59476000  0.37104000  1.0
  O  O17  1  0.55040700  0.40520700  0.62893800  1.0
  O  O18  1  0.94957400  0.09486100  0.12905300  1.0
  O  O19  1  0.44952600  0.90511400  0.87103200  1.0
  O  O20  1  0.94960400  0.40517700  0.62892500  1.0
  O  O21  1  0.44962900  0.59471900  0.37103500  1.0
  O  O22  1  0.05046000  0.90509300  0.87102800  1.0
  O  O23  1  0.55043100  0.09488900  0.12905700  1.0
  O  O24  1  0.25002100  0.33830100  0.48599600  1.0
  O  O25  1  0.74999600  0.66175300  0.51399300  1.0
  O  O26  1  0.74999300  0.83823900  0.01400900  1.0
  O  O27  1  0.24996400  0.16181000  0.98605400  1.0
  O  O28  1  0.74999000  0.14533600  0.95162400  1.0
  O  O29  1  0.25000500  0.85471500  0.04846500  1.0
  O  O30  1  0.25001900  0.64535900  0.54830000  1.0
  O  O31  1  0.75001700  0.35464700  0.45162200  1.0
  O  O32  1  0.74998200  0.22625900  0.75578300  1.0
  O  O33  1  0.25001500  0.77372500  0.24421000  1.0
  O  O34  1  0.25000600  0.72612300  0.74392100  1.0
  O  O35  1  0.75001300  0.27369300  0.25605500  1.0
  O  O36  1  0.44595800  0.13901600  0.37519200  1.0
  O  O37  1  0.94592500  0.86105200  0.62473900  1.0
  O  O38  1  0.55406800  0.63929400  0.12479600  1.0
  O  O39  1  0.05408400  0.36072400  0.87518300  1.0
  O  O40  1  0.55405000  0.86105800  0.62474200  1.0
  O  O41  1  0.05408000  0.13903400  0.37519800  1.0
  O  O42  1  0.44590500  0.36071900  0.87518800  1.0
  O  O43  1  0.94591400  0.63929500  0.12480800  1.0
  O  O44  1  0.75000000  0.51541700  0.98121100  1.0
  O  O45  1  0.25000700  0.03019600  0.72506000  1.0
  O  O46  1  0.24998600  0.46976600  0.22493800  1.0
  O  O47  1  0.75000500  0.53016200  0.77502000  1.0
  O  O48  1  0.74999700  0.98450000  0.48112800  1.0
  O  O49  1  0.25000100  0.01556300  0.51884200  1.0
  O  O50  1  0.24998000  0.48460600  0.01875300  1.0
  O  O51  1  0.75002400  0.96980300  0.27493200  1.0

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