LiVCo3(PO4)6

High-Entropy Materials HEA

MP-ID: mp-768928 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

LiVCo3(PO4)6

MP-ID

mp-768928

Elements

Sites

Density

2.9694

g/cm³

Volume

449.89

Å³

Cell a

8.6497

Cell b

8.6497

Cell c

8.6497

α Angle

59.26

β Angle

59.26

γ Angle

59.26

Space Group

Point Group

Crystal System

Trigonal

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
14.57	6.0813	47.4	(1,1,0)
20.54	4.3243	95.6	(2,1,1)
20.77	4.2764	54.9	(1,0,-1)
24.30	3.6635	50.0	(2,0,1)
24.30	3.6635	100.0	(2,1,0)
25.08	3.5508	6.8	(2,2,2)
25.46	3.4981	1.5	(2,0,0)
29.37	3.0407	48.9	(2,0,2)
29.37	3.0407	24.5	(2,2,0)
32.25	2.7757	8.4	(2,-1,0)
32.25	2.7757	16.7	(2,0,-1)
32.78	2.7318	14.4	(3,1,2)
32.78	2.7318	28.8	(3,2,1)
35.83	2.5061	1.0	(3,3,2)
36.25	2.4781	7.0	(3,0,1)
36.25	2.4781	13.9	(3,1,0)
36.39	2.4690	24.8	(2,-1,-1)
38.48	2.3397	1.2	(3,2,0)
41.78	2.1621	4.6	(4,2,2)
43.71	2.0711	9.3	(4,3,2)
43.94	2.0605	2.9	(4,2,1)
44.24	2.0474	5.6	(3,1,-1)
44.94	2.0172	2.1	(3,0,-1)
44.94	2.0172	1.1	(1,0,-3)

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Energy Properties

Formation Energy/atom

-2.09062

eV/atom

Energy/atom

-7.33739

eV/atom

Energy above Hull

0.1377

eV/atom

Uncorrected Energy

-6.6773

eV/atom

Volume/atom

12.85

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0342

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006740

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.686

Element Family

Metalloid-Nonmetal

Solute Fraction

0.314

Interstitial Fraction

0.171

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9748

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1044

J/mol·K

Ω Parameter

1.0858

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.572%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7225

smaller = more stable mixing

VEC

4.543

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.380

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6057

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzgbh aaadzllk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-768928

Reference Citation

The crystal structure and related material properties of LiVCo3(PO4)6 were obtained from the Materials Project database (MP-ID: mp-768928, 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_LiVCo3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.64964967
_cell_length_b   8.64964967
_cell_length_c   8.64964953
_cell_angle_alpha   59.26091598
_cell_angle_beta   59.26091598
_cell_angle_gamma   59.26092343
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiVCo3(PO4)6
_chemical_formula_sum   'Li1 V1 Co3 P6 O24'
_cell_volume   449.89161316
_cell_formula_units_Z   1
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  0.98819200  0.98819200  0.98819200  1.0
  V  V1  1  0.14301300  0.14301300  0.14301300  1.0
  Co  Co2  1  0.85611400  0.85611400  0.85611400  1.0
  Co  Co3  1  0.63745800  0.63745800  0.63745800  1.0
  Co  Co4  1  0.36331600  0.36331600  0.36331600  1.0
  P  P5  1  0.96630800  0.24453300  0.54161200  1.0
  P  P6  1  0.54161200  0.96630800  0.24453300  1.0
  P  P7  1  0.24453300  0.54161200  0.96630800  1.0
  P  P8  1  0.75537300  0.46567200  0.02942500  1.0
  P  P9  1  0.46567200  0.02942500  0.75537300  1.0
  P  P10  1  0.02942500  0.75537300  0.46567200  1.0
  O  O11  1  0.85712500  0.72894700  0.48537200  1.0
  O  O12  1  0.72894700  0.48537200  0.85712500  1.0
  O  O13  1  0.93569600  0.07703800  0.73450200  1.0
  O  O14  1  0.48537200  0.85712500  0.72894700  1.0
  O  O15  1  0.78296600  0.42148200  0.54649200  1.0
  O  O16  1  0.00865900  0.19237200  0.37228700  1.0
  O  O17  1  0.73450200  0.93569600  0.07703800  1.0
  O  O18  1  0.54649200  0.78296600  0.42148200  1.0
  O  O19  1  0.42148200  0.54649200  0.78296600  1.0
  O  O20  1  0.79607600  0.63058900  0.00672300  1.0
  O  O21  1  0.92411600  0.27159300  0.06623400  1.0
  O  O22  1  0.63058900  0.00672300  0.79607600  1.0
  O  O23  1  0.37228700  0.00865900  0.19237200  1.0
  O  O24  1  0.07703800  0.73450200  0.93569600  1.0
  O  O25  1  0.19237200  0.37228700  0.00865900  1.0
  O  O26  1  0.58443300  0.44144800  0.21527300  1.0
  O  O27  1  0.44144800  0.21527300  0.58443300  1.0
  O  O28  1  0.27159300  0.06623400  0.92411600  1.0
  O  O29  1  0.00672300  0.79607600  0.63058900  1.0
  O  O30  1  0.21527300  0.58443300  0.44144800  1.0
  O  O31  1  0.51384300  0.13421800  0.28150100  1.0
  O  O32  1  0.06623400  0.92411600  0.27159300  1.0
  O  O33  1  0.28150100  0.51384300  0.13421800  1.0
  O  O34  1  0.13421800  0.28150100  0.51384300  1.0

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