Cu2P2O7

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-8090 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Cu2P2O7

MP-ID

mp-8090

Elements

Sites

Density

4.1609

g/cm³

Volume

120.14

Å³

Cell a

5.3211

Cell b

5.3211

Cell c

4.5674

α Angle

77.37

β Angle

77.37

γ Angle

99.28

Space Group

C2/m

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
17.51	5.0658	8.3	(1,0,0)
20.66	4.2993	16.7	(0,0,1)
23.34	3.8107	5.9	(1,0,1)
27.50	3.2436	4.1	(1,1,0)
28.33	3.1507	100.0	(1,1,1)
30.30	2.9498	85.9	(1,-1,1)
30.62	2.9201	41.9	(1,0,-1)
35.44	2.5329	21.0	(2,0,0)
35.99	2.4952	24.8	(2,-1,0)
36.10	2.4879	1.8	(2,0,1)
39.33	2.2911	3.0	(2,-1,1)
40.08	2.2499	3.0	(1,1,-1)
41.06	2.1981	3.2	(1,0,2)
41.43	2.1793	11.6	(2,1,1)
41.85	2.1585	12.4	(1,1,2)
42.03	2.1497	4.3	(0,0,2)
43.30	2.0894	8.6	(2,1,0)
44.27	2.0458	19.8	(2,-1,-1)
44.70	2.0273	1.7	(2,-2,0)
46.14	1.9673	9.5	(2,0,-1)
47.73	1.9053	20.9	(2,0,2)
47.90	1.8992	3.2	(1,-1,2)
49.72	1.8337	3.8	(2,-2,1)
52.45	1.7444	8.6	(2,-1,2)

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Energy Properties

Formation Energy/atom

-2.02614

eV/atom

Energy/atom

-6.90478

eV/atom

Energy above Hull

0.0025

eV/atom

Uncorrected Energy

-9.2489

eV/atom

Volume/atom

10.92

Å³

c/a Ratio

0.8583

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9884

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016550

μB/Å³

Elastic Properties

K_VRH

80.270

GPa

G_VRH

40.766

GPa

Young's Modulus E

104.592

GPa

Poisson Ratio ν

0.283

Pugh Ratio K/G

1.969

Vickers Hardness Est.

4.921

GPa

Ductility

Brittle

Anisotropy

4.810

Lame λ

53.093

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.636

Element Family

Metalloid-Nonmetal

Solute Fraction

0.364

Interstitial Fraction

0.182

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9075

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5452

J/mol·K

Ω Parameter

1.3836

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.475%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6767

smaller = more stable mixing

VEC

5.455

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.851

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8261

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.600

Family

Interstitial Alloy

Matrix Element

O · 0.636

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

4.8100

Homogeneous Poisson ν

0.2830

Debye Temperature

546.5

Sound Velocity

3,488.7

m/s

Homogeneity

0.2830

Related Tasks

Related computation task IDs (5)

aaadnefi aaadsnqj aaaetzou aaafcpgb aaagbctr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8090

Reference Citation

The crystal structure and related material properties of Cu2P2O7 were obtained from the Materials Project database (MP-ID: mp-8090, 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_Cu2P2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32111688
_cell_length_b   5.32111688
_cell_length_c   4.56735228
_cell_angle_alpha   77.37420410
_cell_angle_beta   77.37420410
_cell_angle_gamma   99.28122693
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2P2O7
_chemical_formula_sum   'Cu2 P2 O7'
_cell_volume   120.13807154
_cell_formula_units_Z   1
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  0.68492946  0.31507054  0.00000000  1.0
  Cu  Cu1  1  0.30983871  0.69016129  0.00000000  1.0
  P  P2  1  0.79716473  0.80330786  0.40782828  1.0
  P  P3  1  0.19669214  0.20283527  0.59217172  1.0
  O  O4  1  0.61827103  0.62358147  0.72000809  1.0
  O  O5  1  0.37641853  0.38172897  0.27999191  1.0
  O  O6  1  0.04559833  0.36128178  0.77353981  1.0
  O  O7  1  0.35423047  0.05003945  0.77277770  1.0
  O  O8  1  0.94996055  0.64576953  0.22722230  1.0
  O  O9  1  0.63871822  0.95440167  0.22646019  1.0
  O  O10  1  0.99527884  0.00472116  0.50000000  1.0

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