CoP2O7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-766033 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

CoP2O7

MP-ID

mp-766033

Elements

Sites

Density

2.8221

g/cm³

Volume

548.11

Å³

Cell a

5.1935

Cell b

8.2071

Cell c

13.6991

α Angle

69.83

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
14.59	6.0725	48.0	(0,1,2)
20.63	4.3064	2.4	(1,1,0)
22.00	4.0401	100.0	(1,0,2)
22.45	3.9608	3.0	(0,2,2)
22.53	3.9469	3.9	(1,1,2)
23.01	3.8653	1.1	(1,1,-1)
23.09	3.8519	59.2	(0,2,0)
27.05	3.2963	3.2	(1,1,-2)
28.34	3.1494	1.3	(1,2,2)
28.86	3.0939	3.4	(1,2,0)
29.42	3.0363	3.2	(0,2,4)
30.90	2.8937	1.7	(0,2,-2)
31.35	2.8532	33.2	(1,1,4)
32.18	2.7817	1.0	(1,1,-3)
32.76	2.7335	2.3	(1,0,4)
32.79	2.7311	8.9	(0,3,2)
34.21	2.6212	3.7	(1,2,4)
34.54	2.5968	13.5	(2,0,0)
35.51	2.5278	10.5	(1,2,-2)
36.41	2.4676	1.3	(2,1,1)
36.48	2.4628	1.1	(0,3,4)
37.67	2.3876	3.4	(2,1,2)
38.02	2.3667	2.6	(1,1,-4)
38.84	2.3184	1.0	(1,2,5)

Get direct link

Energy Properties

Formation Energy/atom

-2.02681

eV/atom

Energy/atom

-7.28682

eV/atom

Energy above Hull

0.1170

eV/atom

Uncorrected Energy

-6.6421

eV/atom

Volume/atom

13.70

Å³

c/a Ratio

2.6377

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007300

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

2.1456

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.333%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6253

smaller = more stable mixing

VEC

4.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.866

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7298

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.581

Family

Interstitial Alloy

Matrix Element

O · 0.700

Related Tasks

Related computation task IDs (1)

aaaedetq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-766033

Reference Citation

The crystal structure and related material properties of CoP2O7 were obtained from the Materials Project database (MP-ID: mp-766033, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_CoP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19353900
_cell_length_b   8.20708400
_cell_length_c   13.69913317
_cell_angle_alpha   69.83212398
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoP2O7
_chemical_formula_sum   'Co4 P8 O28'
_cell_volume   548.10772461
_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
  Co  Co0  1  0.26039900  0.27054000  0.13995300  1.0
  Co  Co1  1  0.23960100  0.27054000  0.63995300  1.0
  Co  Co2  1  0.76039900  0.72946000  0.36004700  1.0
  Co  Co3  1  0.73960100  0.72946000  0.86004700  1.0
  P  P4  1  0.72470300  0.16909900  0.30268300  1.0
  P  P5  1  0.27018400  0.69569200  0.52011200  1.0
  P  P6  1  0.77018400  0.30430800  0.97988800  1.0
  P  P7  1  0.77529700  0.16909900  0.80268300  1.0
  P  P8  1  0.22470300  0.83090100  0.19731700  1.0
  P  P9  1  0.22981600  0.69569200  0.02011200  1.0
  P  P10  1  0.72981600  0.30430800  0.47988800  1.0
  P  P11  1  0.27529700  0.83090100  0.69731700  1.0
  O  O12  1  0.53585400  0.74229800  0.73422100  1.0
  O  O13  1  0.23905900  0.83326800  0.58027500  1.0
  O  O14  1  0.05582600  0.72819000  0.76512800  1.0
  O  O15  1  0.70196800  0.48314200  0.90069400  1.0
  O  O16  1  0.55079500  0.70427500  0.48514500  1.0
  O  O17  1  0.05079500  0.29572500  0.01485500  1.0
  O  O18  1  0.58346000  0.23885500  0.07047400  1.0
  O  O19  1  0.20196800  0.51685800  0.59930600  1.0
  O  O20  1  0.72000200  0.97871800  0.31229700  1.0
  O  O21  1  0.55582600  0.27181000  0.73487200  1.0
  O  O22  1  0.22000200  0.02128200  0.18770300  1.0
  O  O23  1  0.73905900  0.16673200  0.91972500  1.0
  O  O24  1  0.03585400  0.25770200  0.76577900  1.0
  O  O25  1  0.08346000  0.76114500  0.42952600  1.0
  O  O26  1  0.91654000  0.23885500  0.57047400  1.0
  O  O27  1  0.96414600  0.74229800  0.23422100  1.0
  O  O28  1  0.26094100  0.83326800  0.08027500  1.0
  O  O29  1  0.77999800  0.97871800  0.81229700  1.0
  O  O30  1  0.44417400  0.72819000  0.26512800  1.0
  O  O31  1  0.27999800  0.02128200  0.68770300  1.0
  O  O32  1  0.79803200  0.48314200  0.40069400  1.0
  O  O33  1  0.41654000  0.76114500  0.92952600  1.0
  O  O34  1  0.94920500  0.70427500  0.98514500  1.0
  O  O35  1  0.44920500  0.29572500  0.51485500  1.0
  O  O36  1  0.29803200  0.51685800  0.09930600  1.0
  O  O37  1  0.94417400  0.27181000  0.23487200  1.0
  O  O38  1  0.76094100  0.16673200  0.41972500  1.0
  O  O39  1  0.46414600  0.25770200  0.26577900  1.0

Get direct link