Co3(P2O7)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-697827 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Co3(P2O7)2

MP-ID

mp-697827

Elements

Sites

Density

3.3901

g/cm³

Volume

514.01

Å³

Cell a

5.2940

Cell b

6.3645

Cell c

16.2443

α Angle

81.26

β Angle

80.74

γ Angle

73.24

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Triclinic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
5.55	15.9322	100.0	(0,0,1)
11.11	7.9661	16.6	(0,0,2)
15.06	5.8832	4.0	(0,1,1)
17.38	5.1034	13.8	(0,1,2)
17.82	4.9769	1.1	(1,0,1)
19.38	4.5810	10.9	(0,1,-2)
19.67	4.5128	1.2	(1,0,2)
20.64	4.3042	2.1	(1,1,2)
22.04	4.0337	14.3	(1,0,-2)
22.32	3.9831	3.4	(0,0,4)
23.24	3.8272	4.8	(1,1,3)
23.48	3.7887	2.6	(0,1,-3)
25.86	3.4453	15.6	(1,0,-3)
26.40	3.3765	4.1	(1,-1,1)
26.77	3.3297	22.3	(1,0,4)
26.81	3.3251	2.6	(1,1,4)
28.49	3.1333	6.5	(1,-1,-2)
29.40	3.0376	9.8	(0,2,1)
29.53	3.0250	2.1	(1,2,1)
30.05	2.9740	1.3	(1,2,0)
30.09	2.9698	27.6	(1,2,2)
30.30	2.9500	12.8	(1,0,-4)
30.39	2.9416	3.4	(0,2,2)
30.66	2.9157	5.5	(0,2,-1)

Get direct link

Energy Properties

Formation Energy/atom

-1.96762

eV/atom

Energy/atom

-7.31683

eV/atom

Energy above Hull

0.2541

eV/atom

Uncorrected Energy

-6.6248

eV/atom

Volume/atom

12.24

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.8454

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.005540

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

0.457

Family

Interstitial Alloy

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (1)

aaaczdji

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-697827

Reference Citation

The crystal structure and related material properties of Co3(P2O7)2 were obtained from the Materials Project database (MP-ID: mp-697827, 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

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

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_Co3(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29399900
_cell_length_b   6.36449335
_cell_length_c   16.24425394
_cell_angle_alpha   81.26169720
_cell_angle_beta   80.73698129
_cell_angle_gamma   73.23920919
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co3(P2O7)2
_chemical_formula_sum   'Co6 P8 O28'
_cell_volume   514.00823134
_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  0.79197100  0.72551100  0.40565300  1.0
  Co  Co1  1  0.20802900  0.27448900  0.59434700  1.0
  Co  Co2  1  0.04435800  0.62173500  0.81858300  1.0
  Co  Co3  1  0.23018400  0.96313300  0.33003400  1.0
  Co  Co4  1  0.95564200  0.37826500  0.18141700  1.0
  Co  Co5  1  0.76981600  0.03686700  0.66996600  1.0
  P  P6  1  0.82297200  0.89207200  0.21045300  1.0
  P  P7  1  0.29893900  0.77895800  0.54395500  1.0
  P  P8  1  0.36921500  0.42612600  0.31891300  1.0
  P  P9  1  0.43621800  0.76705800  0.92199400  1.0
  P  P10  1  0.56378200  0.23294200  0.07800600  1.0
  P  P11  1  0.17702800  0.10792800  0.78954700  1.0
  P  P12  1  0.70106100  0.22104200  0.45604500  1.0
  P  P13  1  0.63078500  0.57387400  0.68108700  1.0
  O  O14  1  0.18074200  0.65301000  0.33906900  1.0
  O  O15  1  0.88514000  0.01416800  0.41700500  1.0
  O  O16  1  0.35618000  0.13826000  0.70546600  1.0
  O  O17  1  0.73457700  0.66458000  0.90680700  1.0
  O  O18  1  0.41048600  0.84002100  0.45276400  1.0
  O  O19  1  0.27194700  0.62200400  0.90001800  1.0
  O  O20  1  0.16796600  0.59227700  0.55447700  1.0
  O  O21  1  0.21863500  0.28716900  0.28668500  1.0
  O  O22  1  0.98028200  0.67143300  0.17922900  1.0
  O  O23  1  0.72805300  0.37799600  0.09998200  1.0
  O  O24  1  0.26542300  0.33542000  0.09319300  1.0
  O  O25  1  0.43427600  0.29639500  0.41066000  1.0
  O  O26  1  0.38062800  0.98739300  0.85408200  1.0
  O  O27  1  0.81925800  0.34699000  0.66093100  1.0
  O  O28  1  0.61937200  0.01260700  0.14591800  1.0
  O  O29  1  0.58951400  0.15997900  0.54723600  1.0
  O  O30  1  0.01971800  0.32856700  0.82077100  1.0
  O  O31  1  0.65923700  0.16690500  0.99080800  1.0
  O  O32  1  0.11486000  0.98583200  0.58299500  1.0
  O  O33  1  0.83203400  0.40772300  0.44552300  1.0
  O  O34  1  0.00385700  0.03923500  0.21760800  1.0
  O  O35  1  0.62864900  0.43787900  0.26782500  1.0
  O  O36  1  0.34076300  0.83309500  0.00919200  1.0
  O  O37  1  0.37135100  0.56212100  0.73217500  1.0
  O  O38  1  0.56572400  0.70360500  0.58934000  1.0
  O  O39  1  0.64382000  0.86174000  0.29453400  1.0
  O  O40  1  0.99614300  0.96076500  0.78239200  1.0
  O  O41  1  0.78136500  0.71283100  0.71331500  1.0

Get direct link