LiCoP2O7

High-Entropy Materials HEA

MP-ID: mp-807720 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiCoP2O7

MP-ID

mp-807720

Elements

Sites

Density

2.9554

g/cm³

Volume

538.97

Å³

Cell a

6.3874

Cell b

9.2125

Cell c

10.5726

α Angle

114.73

β Angle

86.06

γ Angle

107.12

Space Group

Point Group

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
9.23	9.5843	3.8	(0,0,1)
11.06	8.0011	100.0	(0,1,-1)
11.06	8.0001	10.9	(0,1,0)
14.54	6.0922	10.7	(1,0,0)
15.48	5.7226	14.9	(1,-1,0)
16.02	5.5317	36.8	(1,-1,1)
16.75	5.2940	47.2	(1,0,-1)
17.15	5.1716	20.9	(0,1,-2)
17.15	5.1708	31.1	(0,1,1)
17.73	5.0014	81.5	(1,0,1)
18.52	4.7922	61.1	(0,0,2)
19.89	4.4648	3.7	(1,-1,-1)
20.17	4.4021	20.3	(0,2,-1)
20.34	4.3665	1.3	(1,1,-1)
20.76	4.2796	2.0	(1,1,0)
21.14	4.2034	11.2	(1,-1,2)
21.14	4.2021	11.6	(1,-2,1)
22.22	4.0006	4.1	(0,2,-2)
22.88	3.8869	15.0	(1,0,-2)
23.48	3.7889	39.7	(1,-2,2)
23.89	3.7250	39.9	(1,1,-2)
24.34	3.6567	2.2	(1,0,2)
24.95	3.5686	4.3	(1,1,1)
25.34	3.5152	63.0	(0,1,-3)

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Energy Properties

Formation Energy/atom

2.30327

eV/atom

Energy/atom

-2.65210

eV/atom

Energy above Hull

4.6885

eV/atom

Uncorrected Energy

-2.5032

eV/atom

Volume/atom

12.25

Å³

c/a Ratio

1.6552

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.9966

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.018550

μB/Å³

Elastic Properties

Elastic data not available

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

1.0336

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5930

J/mol·K

Ω Parameter

0.3245

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.096%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8391

smaller = more stable mixing

VEC

4.364

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.799

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7456

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaabtywe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-807720

Reference Citation

The crystal structure and related material properties of LiCoP2O7 were obtained from the Materials Project database (MP-ID: mp-807720, 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…

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Raw CIF Data

# generated using pymatgen
data_LiCoP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38736300
_cell_length_b   9.21250746
_cell_length_c   10.57256017
_cell_angle_alpha   114.72644145
_cell_angle_beta   86.06022013
_cell_angle_gamma   107.12389075
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCoP2O7
_chemical_formula_sum   'Li4 Co4 P8 O28'
_cell_volume   538.97444916
_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  0.01342400  0.18015900  0.48722200  1.0
  Li  Li1  1  0.33948400  0.11477200  0.41335600  1.0
  Li  Li2  1  0.55933300  0.54396200  0.98295400  1.0
  Li  Li3  1  0.93470300  0.04038200  0.94501300  1.0
  Co  Co4  1  0.28750200  0.35422400  0.77101700  1.0
  Co  Co5  1  0.36854800  0.00568100  0.74455600  1.0
  Co  Co6  1  0.63466700  0.98877400  0.25259200  1.0
  Co  Co7  1  0.71773300  0.66849000  0.21373400  1.0
  P  P8  1  0.10877300  0.83959700  0.29702600  1.0
  P  P9  1  0.31108000  0.72893200  0.03843400  1.0
  P  P10  1  0.08194800  0.60579200  0.78808700  1.0
  P  P11  1  0.41184900  0.62441000  0.53222400  1.0
  P  P12  1  0.57745400  0.37854700  0.45993000  1.0
  P  P13  1  0.92696700  0.42151400  0.19697600  1.0
  P  P14  1  0.69667700  0.28807700  0.95155200  1.0
  P  P15  1  0.88558400  0.14283800  0.70161900  1.0
  O  O16  1  0.04745800  0.24275500  0.33876200  1.0
  O  O17  1  0.08395600  0.54345400  0.08664400  1.0
  O  O18  1  0.04933900  0.04454300  0.70663300  1.0
  O  O19  1  0.99797300  0.67694900  0.29008700  1.0
  O  O20  1  0.26067900  0.97487400  0.96445300  1.0
  O  O21  1  0.19444400  0.62036700  0.45867400  1.0
  O  O22  1  0.35643300  0.73336200  0.55831300  1.0
  O  O23  1  0.44712100  0.56823700  0.17812100  1.0
  O  O24  1  0.31160400  0.02284800  0.21282000  1.0
  O  O25  1  0.11564200  0.37461400  0.84216400  1.0
  O  O26  1  0.40996200  0.77144100  0.94786500  1.0
  O  O27  1  0.29833600  0.69618600  0.81616400  1.0
  O  O28  1  0.43087500  0.33085600  0.68005000  1.0
  O  O29  1  0.37260700  0.24028100  0.54052500  1.0
  O  O30  1  0.60196500  0.76750000  0.44327200  1.0
  O  O31  1  0.56671300  0.67164900  0.31176400  1.0
  O  O32  1  0.71859500  0.30804100  0.18183000  1.0
  O  O33  1  0.60892400  0.25157000  0.04200400  1.0
  O  O34  1  0.69048900  0.94196400  0.79208700  1.0
  O  O35  1  0.87319100  0.66212000  0.12936900  1.0
  O  O36  1  0.55356300  0.43282200  0.81717700  1.0
  O  O37  1  0.78008400  0.37309500  0.54242500  1.0
  O  O38  1  0.63304500  0.26669900  0.43518700  1.0
  O  O39  1  0.74718000  0.03975400  0.02615400  1.0
  O  O40  1  0.99218000  0.27061200  0.72981500  1.0
  O  O41  1  0.94568000  0.97617700  0.26662500  1.0
  O  O42  1  0.92322600  0.47377900  0.90048900  1.0
  O  O43  1  0.98594600  0.81973400  0.64247000  1.0

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