Cu3(P2O7)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-772942 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Cu3(P2O7)2

MP-ID

mp-772942

Elements

Sites

Density

3.5541

g/cm³

Volume

503.22

Å³

Cell a

6.1729

Cell b

8.4578

Cell c

9.9824

α Angle

104.61

β Angle

92.31

γ Angle

92.33

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
9.17	9.6465	4.0	(0,0,1)
10.82	8.1731	7.3	(0,1,0)
12.29	7.2044	30.0	(0,1,-1)
14.38	6.1594	36.8	(1,0,0)
16.67	5.3190	34.4	(1,0,-1)
17.48	5.0725	6.3	(1,0,1)
17.57	5.0482	12.4	(1,-1,0)
18.39	4.8233	20.0	(0,0,2)
18.84	4.7111	16.3	(0,1,-2)
18.89	4.6987	40.3	(1,-1,1)
19.03	4.6647	75.5	(1,1,-1)
20.77	4.2766	11.8	(1,-1,-1)
21.75	4.0865	1.0	(0,2,0)
22.20	4.0040	9.4	(1,1,1)
22.82	3.8976	27.3	(1,0,-2)
23.54	3.7800	3.8	(1,1,-2)
23.68	3.7568	11.7	(0,1,2)
24.02	3.7052	17.7	(1,-1,2)
24.02	3.7047	16.4	(1,0,2)
24.72	3.6022	12.3	(0,2,-2)
25.52	3.4909	5.0	(1,-2,0)
25.75	3.4601	4.0	(0,2,1)
26.21	3.4000	53.4	(1,2,-1)
26.81	3.3256	4.4	(1,2,0)

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Energy Properties

Formation Energy/atom

-1.97279

eV/atom

Energy/atom

-6.88855

eV/atom

Energy above Hull

0.0625

eV/atom

Uncorrected Energy

-6.4306

eV/atom

Volume/atom

11.98

Å³

c/a Ratio

1.6171

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.5750

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009090

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.190

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8642

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1845

J/mol·K

Ω Parameter

1.3719

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.944%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6531

smaller = more stable mixing

VEC

5.190

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.524

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7866

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.585

Family

Interstitial Alloy

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (3)

aaacesza aaadrxtd aaaefprj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772942

Reference Citation

The crystal structure and related material properties of Cu3(P2O7)2 were obtained from the Materials Project database (MP-ID: mp-772942, 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_Cu3(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17291600
_cell_length_b   8.45782856
_cell_length_c   9.98242975
_cell_angle_alpha   104.60800603
_cell_angle_beta   92.30727919
_cell_angle_gamma   92.33299865
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3(P2O7)2
_chemical_formula_sum   'Cu6 P8 O28'
_cell_volume   503.22318289
_cell_formula_units_Z   2
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
  Cu  Cu0  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu1  1  0.30465000  0.88776700  0.62840700  1.0
  Cu  Cu2  1  0.34922600  0.88107100  0.05665900  1.0
  Cu  Cu3  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu4  1  0.65077400  0.11892900  0.94334100  1.0
  Cu  Cu5  1  0.69535000  0.11223300  0.37159300  1.0
  P  P6  1  0.15737700  0.20559500  0.01445300  1.0
  P  P7  1  0.18095400  0.18738300  0.31636800  1.0
  P  P8  1  0.26828200  0.53452300  0.72575200  1.0
  P  P9  1  0.47443800  0.76141800  0.32019700  1.0
  P  P10  1  0.52556200  0.23858200  0.67980300  1.0
  P  P11  1  0.73171800  0.46547700  0.27424800  1.0
  P  P12  1  0.81904600  0.81261700  0.68363200  1.0
  P  P13  1  0.84262300  0.79440500  0.98554600  1.0
  O  O14  1  0.04615200  0.86107500  0.07696600  1.0
  O  O15  1  0.00594200  0.07880000  0.35468300  1.0
  O  O16  1  0.05052800  0.43777700  0.69143100  1.0
  O  O17  1  0.09489800  0.21348100  0.16817700  1.0
  O  O18  1  0.23773300  0.37286800  0.00531200  1.0
  O  O19  1  0.21815800  0.35722700  0.41547500  1.0
  O  O20  1  0.25518500  0.65442700  0.62966700  1.0
  O  O21  1  0.29293000  0.80930100  0.41791300  1.0
  O  O22  1  0.33899600  0.61920400  0.87655100  1.0
  O  O23  1  0.32378800  0.12216100  0.64481400  1.0
  O  O24  1  0.33908500  0.07506900  0.97508500  1.0
  O  O25  1  0.39543800  0.72270600  0.16329700  1.0
  O  O26  1  0.39775900  0.10417600  0.28581300  1.0
  O  O27  1  0.45976000  0.41637600  0.66867900  1.0
  O  O28  1  0.54024000  0.58362400  0.33132100  1.0
  O  O29  1  0.60224100  0.89582400  0.71418700  1.0
  O  O30  1  0.60456200  0.27729400  0.83670300  1.0
  O  O31  1  0.66091500  0.92493100  0.02491500  1.0
  O  O32  1  0.67621200  0.87783900  0.35518600  1.0
  O  O33  1  0.66100400  0.38079600  0.12344900  1.0
  O  O34  1  0.70707000  0.19069900  0.58208700  1.0
  O  O35  1  0.74481500  0.34557300  0.37033300  1.0
  O  O36  1  0.78184200  0.64277300  0.58452500  1.0
  O  O37  1  0.76226700  0.62713200  0.99468800  1.0
  O  O38  1  0.90510200  0.78651900  0.83182300  1.0
  O  O39  1  0.94947200  0.56222300  0.30856900  1.0
  O  O40  1  0.99405800  0.92120000  0.64531700  1.0
  O  O41  1  0.95384800  0.13892500  0.92303400  1.0

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