Li3CoPO5

High-Entropy Materials HEA

MP-ID: mp-757007 · Space group: Pna2_1 (#33)

Materials Project API

Basic Information

Formula

Li3CoPO5

MP-ID

mp-757007

Elements

Sites

Density

2.9741

g/cm³

Volume

425.96

Å³

Cell a

4.9661

Cell b

5.4345

Cell c

15.7832

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pna2_1

Point Group

mm2

Crystal System

Orthorhombic

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
11.21	7.8916	52.0	(0,0,2)
17.26	5.1384	4.3	(0,1,1)
18.73	4.7371	32.0	(1,0,1)
19.84	4.4759	100.0	(0,1,2)
23.54	3.7800	5.2	(0,1,3)
24.65	3.6113	92.6	(1,0,3)
24.94	3.5709	6.5	(1,1,1)
26.81	3.3247	29.0	(1,1,2)
27.94	3.1929	6.0	(0,1,4)
29.70	3.0078	12.2	(1,1,3)
32.81	2.7296	59.4	(0,1,5)
32.96	2.7172	34.6	(0,2,0)
33.36	2.6857	4.2	(1,1,4)
33.46	2.6779	5.9	(0,2,1)
34.92	2.5692	3.9	(0,2,2)
36.18	2.4830	54.4	(2,0,0)
37.24	2.4143	8.3	(0,2,3)
37.60	2.3921	39.9	(1,1,5)
37.74	2.3837	17.7	(1,2,0)
37.99	2.3686	9.7	(2,0,2)
38.00	2.3677	8.8	(0,1,6)
38.18	2.3570	5.3	(1,2,1)
39.49	2.2819	8.9	(1,2,2)
41.59	2.1713	11.8	(2,1,2)

Get direct link

Energy Properties

Formation Energy/atom

-2.39703

eV/atom

Energy/atom

-6.69858

eV/atom

Energy above Hull

0.0599

eV/atom

Uncorrected Energy

-6.1913

eV/atom

Volume/atom

10.65

Å³

c/a Ratio

3.1782

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0014

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028180

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.100

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1683

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7131

J/mol·K

Ω Parameter

0.2001

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.396%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0848

smaller = more stable mixing

VEC

3.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.063

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8427

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtlbg aaadzrii

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757007

Reference Citation

The crystal structure and related material properties of Li3CoPO5 were obtained from the Materials Project database (MP-ID: mp-757007, 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_Li3CoPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96605300
_cell_length_b   5.43448000
_cell_length_c   15.78318500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3CoPO5
_chemical_formula_sum   'Li12 Co4 P4 O20'
_cell_volume   425.95526637
_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
  Li  Li0  1  0.00687400  0.66220500  0.59598200  1.0
  Li  Li1  1  0.00687400  0.16220500  0.90401800  1.0
  Li  Li2  1  0.00670900  0.66884200  0.00259800  1.0
  Li  Li3  1  0.00670900  0.16884200  0.49740200  1.0
  Li  Li4  1  0.49145900  0.33226500  0.80224300  1.0
  Li  Li5  1  0.49145900  0.83226500  0.69775700  1.0
  Li  Li6  1  0.50687400  0.33779500  0.40401800  1.0
  Li  Li7  1  0.50687400  0.83779500  0.09598200  1.0
  Li  Li8  1  0.50670900  0.33115800  0.99740200  1.0
  Li  Li9  1  0.50670900  0.83115800  0.50259800  1.0
  Li  Li10  1  0.99145900  0.16773500  0.30224300  1.0
  Li  Li11  1  0.99145900  0.66773500  0.19775700  1.0
  Co  Co12  1  0.00570900  0.17418000  0.70342300  1.0
  Co  Co13  1  0.00570900  0.67418000  0.79657700  1.0
  Co  Co14  1  0.50570900  0.32582000  0.20342300  1.0
  Co  Co15  1  0.50570900  0.82582000  0.29657700  1.0
  P  P16  1  0.00028900  0.16643600  0.09828000  1.0
  P  P17  1  0.00028900  0.66643600  0.40172000  1.0
  P  P18  1  0.50028900  0.33356400  0.59828000  1.0
  P  P19  1  0.50028900  0.83356400  0.90172000  1.0
  O  O20  1  0.10334000  0.33491800  0.80571600  1.0
  O  O21  1  0.10334000  0.83491800  0.69428400  1.0
  O  O22  1  0.10773900  0.31018200  0.01993900  1.0
  O  O23  1  0.10773900  0.81018200  0.48006100  1.0
  O  O24  1  0.10141900  0.39624900  0.40166900  1.0
  O  O25  1  0.10141900  0.89624900  0.09833100  1.0
  O  O26  1  0.09534400  0.29792900  0.18170300  1.0
  O  O27  1  0.09534400  0.79792900  0.31829700  1.0
  O  O28  1  0.18491900  0.32794200  0.59617000  1.0
  O  O29  1  0.18491900  0.82794200  0.90383000  1.0
  O  O30  1  0.60334000  0.66508200  0.19428400  1.0
  O  O31  1  0.60334000  0.16508200  0.30571600  1.0
  O  O32  1  0.60773900  0.18981800  0.51993900  1.0
  O  O33  1  0.60773900  0.68981800  0.98006100  1.0
  O  O34  1  0.60141900  0.10375100  0.90166900  1.0
  O  O35  1  0.60141900  0.60375100  0.59833100  1.0
  O  O36  1  0.59534400  0.20207100  0.68170300  1.0
  O  O37  1  0.59534400  0.70207100  0.81829700  1.0
  O  O38  1  0.68491900  0.17205800  0.09617000  1.0
  O  O39  1  0.68491900  0.67205800  0.40383000  1.0

Get direct link