Co3(P2O7)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-767437 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Co3(P2O7)2

MP-ID

mp-767437

Elements

Sites

Density

3.4043

g/cm³

Volume

511.86

Å³

Cell a

6.3869

Cell b

8.4180

Cell c

10.0205

α Angle

107.91

β Angle

91.53

γ Angle

92.17

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
9.28	9.5274	3.5	(0,0,1)
11.06	8.0008	6.6	(0,1,0)
12.05	7.3449	34.7	(0,1,-1)
13.89	6.3771	40.8	(1,0,0)
16.41	5.4011	37.0	(1,0,-1)
17.04	5.2035	7.6	(1,0,1)
17.36	5.1089	6.6	(1,-1,0)
18.30	4.8477	56.9	(1,-1,1)
18.50	4.7955	17.8	(0,1,-2)
18.55	4.7837	96.2	(1,1,-1)
18.63	4.7637	18.0	(0,0,2)
21.04	4.2218	9.7	(1,-1,-1)
22.23	3.9982	18.6	(1,1,1)
22.85	3.8924	35.4	(1,0,-2)
23.08	3.8541	2.0	(1,1,-2)
23.34	3.8117	23.1	(1,-1,2)
23.76	3.7448	18.4	(1,0,2)
24.24	3.6725	14.4	(0,2,-2)
24.52	3.6299	10.8	(0,1,2)
25.71	3.4652	2.2	(1,-2,0)
25.88	3.4429	64.3	(1,2,-1)
26.70	3.3388	4.3	(0,2,1)
26.81	3.3247	1.9	(0,1,-3)
26.88	3.3172	2.3	(1,2,0)

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Energy Properties

Formation Energy/atom

-2.09415

eV/atom

Energy/atom

-7.44337

eV/atom

Energy above Hull

0.1276

eV/atom

Uncorrected Energy

-6.7514

eV/atom

Volume/atom

12.19

Å³

c/a Ratio

1.5689

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.1600

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.023760

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

2.1322

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.188%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6579

smaller = more stable mixing

VEC

4.905

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.178

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7866

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.542

Family

Interstitial Alloy

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (1)

aaaefnyv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-767437

Reference Citation

The crystal structure and related material properties of Co3(P2O7)2 were obtained from the Materials Project database (MP-ID: mp-767437, 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_Co3(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38685500
_cell_length_b   8.41795912
_cell_length_c   10.02048146
_cell_angle_alpha   107.90580496
_cell_angle_beta   91.52842987
_cell_angle_gamma   92.17151497
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co3(P2O7)2
_chemical_formula_sum   'Co6 P8 O28'
_cell_volume   511.86465276
_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
  Co  Co0  1  0.00000000  0.50000000  0.50000000  1.0
  Co  Co1  1  0.28532200  0.89717800  0.62083400  1.0
  Co  Co2  1  0.34788500  0.87889900  0.06283100  1.0
  Co  Co3  1  0.50000000  0.50000000  0.00000000  1.0
  Co  Co4  1  0.65211500  0.12110100  0.93716900  1.0
  Co  Co5  1  0.71467800  0.10282200  0.37916600  1.0
  P  P6  1  0.16157200  0.20295200  0.01034100  1.0
  P  P7  1  0.18158300  0.18439300  0.30877700  1.0
  P  P8  1  0.27266900  0.55176300  0.72331500  1.0
  P  P9  1  0.47768900  0.74892000  0.31777900  1.0
  P  P10  1  0.52231100  0.25108000  0.68222100  1.0
  P  P11  1  0.72733100  0.44823700  0.27668500  1.0
  P  P12  1  0.81841700  0.81560700  0.69122300  1.0
  P  P13  1  0.83842800  0.79704800  0.98965900  1.0
  O  O14  1  0.03829500  0.84975500  0.07684800  1.0
  O  O15  1  0.00680000  0.08420300  0.35368600  1.0
  O  O16  1  0.05831200  0.45603800  0.67578200  1.0
  O  O17  1  0.09536700  0.21705500  0.16737200  1.0
  O  O18  1  0.25257500  0.37639000  0.01367600  1.0
  O  O19  1  0.21670000  0.35808800  0.41715700  1.0
  O  O20  1  0.28116100  0.67685600  0.63957600  1.0
  O  O21  1  0.30478700  0.80953200  0.41923900  1.0
  O  O22  1  0.32803100  0.62580300  0.88033200  1.0
  O  O23  1  0.33253300  0.12437700  0.65076200  1.0
  O  O24  1  0.33464200  0.07376400  0.97019400  1.0
  O  O25  1  0.40673600  0.70405400  0.16189100  1.0
  O  O26  1  0.38216000  0.08889600  0.27492800  1.0
  O  O27  1  0.45190100  0.42197200  0.66229900  1.0
  O  O28  1  0.54809900  0.57802800  0.33770100  1.0
  O  O29  1  0.61784000  0.91110400  0.72507200  1.0
  O  O30  1  0.59326400  0.29594600  0.83810900  1.0
  O  O31  1  0.66535800  0.92623600  0.02980600  1.0
  O  O32  1  0.66746700  0.87562300  0.34923800  1.0
  O  O33  1  0.67196900  0.37419700  0.11966800  1.0
  O  O34  1  0.69521300  0.19046800  0.58076100  1.0
  O  O35  1  0.71883900  0.32314400  0.36042400  1.0
  O  O36  1  0.78330000  0.64191200  0.58284300  1.0
  O  O37  1  0.74742500  0.62361000  0.98632400  1.0
  O  O38  1  0.90463300  0.78294500  0.83262800  1.0
  O  O39  1  0.94168800  0.54396200  0.32421800  1.0
  O  O40  1  0.99320000  0.91579700  0.64631400  1.0
  O  O41  1  0.96170500  0.15024500  0.92315200  1.0

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