CrP2O7
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1048383 · Space group: P2_1/c (#14)
Basic Information
Formula
CrP2O7
MP-ID
mp-1048383
Elements
3
Sites
40
Density
2.8442
g/cm³
Volume
527.65
ų
Cell a
8.5585
Å
Cell b
6.9057
Å
Cell c
9.3868
Å
α Angle
72.01
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 13.48 | 6.5679 | 28.7 | (0,1,0) |
| 14.34 | 6.1782 | 49.8 | (1,0,1) |
| 17.02 | 5.2105 | 1.2 | (1,1,0) |
| 17.48 | 5.0739 | 37.6 | (1,1,1) |
| 19.89 | 4.4638 | 47.3 | (0,0,2) |
| 20.31 | 4.3730 | 9.8 | (0,1,2) |
| 20.76 | 4.2793 | 48.9 | (2,0,0) |
| 21.75 | 4.0853 | 100.0 | (1,1,-1) |
| 22.84 | 3.8941 | 12.2 | (1,1,2) |
| 23.05 | 3.8589 | 42.0 | (2,0,1) |
| 24.83 | 3.5854 | 2.6 | (2,1,0) |
| 25.16 | 3.5400 | 12.7 | (2,1,1) |
| 27.15 | 3.2840 | 1.3 | (0,2,0) |
| 27.41 | 3.2540 | 93.5 | (0,1,-2) |
| 27.91 | 3.1968 | 14.4 | (1,2,1) |
| 28.33 | 3.1503 | 4.3 | (0,2,2) |
| 28.35 | 3.1485 | 1.4 | (2,1,-1) |
| 28.90 | 3.0891 | 11.0 | (2,0,2) |
| 29.13 | 3.0660 | 28.8 | (1,2,0) |
| 29.20 | 3.0585 | 94.9 | (2,1,2) |
| 29.37 | 3.0416 | 2.9 | (1,1,-2) |
| 30.23 | 2.9564 | 75.2 | (1,2,2) |
| 30.73 | 2.9094 | 3.2 | (1,1,3) |
| 31.84 | 2.8108 | 12.3 | (1,0,3) |
Energy Properties
Formation Energy/atom
-2.32751
eV/atom
Energy/atom
-7.83948
eV/atom
Energy above Hull
0.1541
eV/atom
Uncorrected Energy
-7.1587
eV/atom
Volume/atom
13.19
ų
c/a Ratio
1.0968
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
7.9998
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.015160
μB/ų
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
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.557
Family
Interstitial Alloy
Matrix Element
O · 0.700
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1048383
Reference Citation
The crystal structure and related material properties of CrP2O7 were obtained from the Materials Project database (MP-ID: mp-1048383, 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 8.55854400
_cell_length_b 6.90572300
_cell_length_c 9.38675674
_cell_angle_alpha 72.00501467
_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 527.64676386
_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 0.07855600 0.70412600 0.19116300 1.0
Cr Cr1 1 0.42144400 0.70412600 0.69116300 1.0
Cr Cr2 1 0.57855600 0.29587400 0.30883700 1.0
Cr Cr3 1 0.92144400 0.29587400 0.80883700 1.0
P P4 1 0.71442100 0.52031700 0.53916100 1.0
P P5 1 0.24864400 0.09433500 0.24333900 1.0
P P6 1 0.74864400 0.90566500 0.25666100 1.0
P P7 1 0.25135600 0.09433500 0.74333900 1.0
P P8 1 0.78557900 0.52031700 0.03916100 1.0
P P9 1 0.75135600 0.90566500 0.75666100 1.0
P P10 1 0.21442100 0.47968300 0.96083900 1.0
P P11 1 0.28557900 0.47968300 0.46083900 1.0
O O12 1 0.12444300 0.52016400 0.37978300 1.0
O O13 1 0.22274400 0.26391300 0.08079100 1.0
O O14 1 0.26184700 0.89202300 0.70854700 1.0
O O15 1 0.07565200 0.11753500 0.78294600 1.0
O O16 1 0.87555700 0.47983600 0.62021700 1.0
O O17 1 0.77725600 0.73608700 0.91920900 1.0
O O18 1 0.19738500 0.64390600 0.04113200 1.0
O O19 1 0.91667100 0.52079700 0.14762500 1.0
O O20 1 0.57565200 0.88246500 0.71705400 1.0
O O21 1 0.69738500 0.35609400 0.45886800 1.0
O O22 1 0.37555700 0.52016400 0.87978300 1.0
O O23 1 0.86384700 0.87470600 0.64467200 1.0
O O24 1 0.62444300 0.47983600 0.12021700 1.0
O O25 1 0.73815300 0.10797700 0.29145300 1.0
O O26 1 0.41667100 0.47920300 0.35237500 1.0
O O27 1 0.80261500 0.35609400 0.95886800 1.0
O O28 1 0.92434800 0.88246500 0.21705400 1.0
O O29 1 0.23815300 0.89202300 0.20854700 1.0
O O30 1 0.13615300 0.12529400 0.35532800 1.0
O O31 1 0.58332900 0.52079700 0.64762500 1.0
O O32 1 0.27725600 0.26391300 0.58079100 1.0
O O33 1 0.30261500 0.64390600 0.54113200 1.0
O O34 1 0.08332900 0.47920300 0.85237500 1.0
O O35 1 0.42434800 0.11753500 0.28294600 1.0
O O36 1 0.72274400 0.73608700 0.41920900 1.0
O O37 1 0.63615300 0.87470600 0.14467200 1.0
O O38 1 0.76184700 0.10797700 0.79145300 1.0
O O39 1 0.36384700 0.12529400 0.85532800 1.0
