CrP2O7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-704959 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

CrP2O7

MP-ID

mp-704959

Elements

Sites

Density

2.7234

g/cm³

Volume

551.05

Å³

Cell a

8.2074

Cell b

5.1167

Cell c

13.6829

α Angle

73.54

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

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
12.72	6.9584	30.1	(1,0,1)
17.30	5.1248	30.8	(1,0,2)
18.08	4.9069	90.0	(0,1,0)
19.27	4.6050	100.0	(0,1,2)
20.52	4.3281	2.1	(1,1,1)
21.09	4.2116	1.3	(1,1,0)
21.66	4.1037	3.2	(2,0,0)
22.13	4.0160	7.8	(1,1,2)
22.70	3.9166	53.3	(2,0,1)
23.04	3.8600	7.0	(1,0,3)
25.57	3.4843	10.4	(0,1,-2)
25.60	3.4792	36.7	(2,0,2)
27.82	3.2073	25.2	(1,1,-2)
27.92	3.1957	13.2	(2,1,1)
28.11	3.1743	8.6	(0,1,4)
28.35	3.1479	2.4	(2,1,0)
29.15	3.0637	1.2	(2,1,2)
29.32	3.0462	2.0	(1,0,4)
30.19	2.9606	21.4	(1,1,4)
30.38	2.9421	2.0	(2,1,-1)
31.86	2.8086	3.8	(2,1,3)
32.92	2.7211	12.7	(1,1,-3)
33.46	2.6782	16.9	(3,0,1)
33.75	2.6561	2.7	(2,1,-2)

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Energy Properties

Formation Energy/atom

-2.39945

eV/atom

Energy/atom

-7.91142

eV/atom

Energy above Hull

0.0822

eV/atom

Uncorrected Energy

-7.2306

eV/atom

Volume/atom

13.78

Å³

c/a Ratio

1.6671

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014520

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.700

Element Family

Metalloid-Nonmetal

Solute Fraction

0.300

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8018

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6663

J/mol·K

Ω Parameter

7.7089

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.958%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6679

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.277

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7298

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.605

Family

Interstitial Alloy

Matrix Element

O · 0.700

Related Tasks

Related computation task IDs (2)

aaabvvae aaaedaip

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-704959

Reference Citation

The crystal structure and related material properties of CrP2O7 were obtained from the Materials Project database (MP-ID: mp-704959, 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_CrP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.20738100
_cell_length_b   5.11666900
_cell_length_c   13.68289130
_cell_angle_alpha   73.53677785
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrP2O7
_chemical_formula_sum   'Cr4 P8 O28'
_cell_volume   551.04775473
_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  0.65173300  0.14264400  0.63288400  1.0
  Cr  Cr1  1  0.34826700  0.85735600  0.36711600  1.0
  Cr  Cr2  1  0.84826700  0.14264400  0.13288400  1.0
  Cr  Cr3  1  0.15173300  0.85735600  0.86711600  1.0
  P  P4  1  0.04470300  0.04830200  0.68642100  1.0
  P  P5  1  0.45529700  0.04830200  0.18642100  1.0
  P  P6  1  0.54470300  0.95169800  0.81357900  1.0
  P  P7  1  0.95529700  0.95169800  0.31357900  1.0
  P  P8  1  0.69918200  0.76539200  0.47939500  1.0
  P  P9  1  0.80081800  0.76539200  0.97939500  1.0
  P  P10  1  0.30081800  0.23460800  0.52060500  1.0
  P  P11  1  0.19918200  0.23460800  0.02060500  1.0
  O  O12  1  0.82887300  0.02781400  0.00960400  1.0
  O  O13  1  0.87190900  0.80020200  0.41883200  1.0
  O  O14  1  0.37190900  0.19979800  0.08116800  1.0
  O  O15  1  0.36936100  0.99202000  0.84043400  1.0
  O  O16  1  0.12809100  0.19979800  0.58116800  1.0
  O  O17  1  0.63184600  0.22697200  0.76238700  1.0
  O  O18  1  0.22982200  0.48555800  0.93252300  1.0
  O  O19  1  0.13063900  0.99202000  0.34043400  1.0
  O  O20  1  0.17112700  0.97218600  0.99039600  1.0
  O  O21  1  0.56787800  0.73066500  0.40423400  1.0
  O  O22  1  0.93549400  0.80558100  0.22976100  1.0
  O  O23  1  0.86815400  0.22697200  0.26238700  1.0
  O  O24  1  0.36815400  0.77302800  0.23761300  1.0
  O  O25  1  0.43549400  0.19441900  0.27023900  1.0
  O  O26  1  0.27017800  0.48555800  0.43252300  1.0
  O  O27  1  0.62809100  0.80020200  0.91883200  1.0
  O  O28  1  0.77017800  0.51444200  0.06747700  1.0
  O  O29  1  0.93212200  0.73066500  0.90423400  1.0
  O  O30  1  0.06787800  0.26933500  0.09576600  1.0
  O  O31  1  0.67112700  0.02781400  0.50960400  1.0
  O  O32  1  0.56450600  0.80558100  0.72976100  1.0
  O  O33  1  0.72982200  0.51444200  0.56747700  1.0
  O  O34  1  0.06450600  0.19441900  0.77023900  1.0
  O  O35  1  0.63063900  0.00798000  0.15956600  1.0
  O  O36  1  0.32887300  0.97218600  0.49039600  1.0
  O  O37  1  0.43212200  0.26933500  0.59576600  1.0
  O  O38  1  0.13184600  0.77302800  0.73761300  1.0
  O  O39  1  0.86936100  0.00798000  0.65956600  1.0

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