LiNbCo3(PO4)6

High-Entropy Materials HEA

MP-ID: mp-764445 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiNbCo3(PO4)6

MP-ID

mp-764445

Elements

Sites

Density

3.0136

g/cm³

Volume

466.41

Å³

Cell a

8.6562

Cell b

8.6613

Cell c

8.7240

α Angle

60.21

β Angle

60.31

γ Angle

60.61

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
12.40	7.1398	2.2	(0,0,1)
12.44	7.1129	2.8	(1,0,0)
12.45	7.1099	2.0	(0,1,0)
12.53	7.0669	5.6	(1,1,1)
14.33	6.1794	43.1	(0,1,1)
14.36	6.1683	35.5	(1,0,1)
14.48	6.1179	37.2	(1,1,0)
20.32	4.3694	61.2	(1,-1,0)
20.34	4.3651	61.2	(1,0,-1)
20.36	4.3617	95.9	(1,1,2)
20.37	4.3598	63.5	(0,1,-1)
20.51	4.3303	94.6	(1,2,1)
20.52	4.3278	100.0	(2,1,1)
23.85	3.7312	79.3	(0,1,2)
23.86	3.7298	1.4	(1,-1,-1)
23.88	3.7259	47.2	(1,0,2)
23.89	3.7240	1.9	(1,-1,1)
23.93	3.7184	45.7	(0,2,1)
23.96	3.7144	76.7	(2,0,1)
23.99	3.7102	1.5	(1,1,-1)
23.99	3.7099	1.9	(1,2,2)
24.02	3.7055	1.7	(2,1,2)
24.08	3.6965	46.3	(2,1,0)
24.08	3.6953	77.3	(1,2,0)

Get direct link

Energy Properties

Formation Energy/atom

-2.18613

eV/atom

Energy/atom

-7.46197

eV/atom

Energy above Hull

0.1305

eV/atom

Uncorrected Energy

-6.8505

eV/atom

Volume/atom

13.33

Å³

c/a Ratio

1.0078

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006430

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

1.0278

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.317%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7241

smaller = more stable mixing

VEC

4.543

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.642

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6057

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaefqsp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-764445

Reference Citation

The crystal structure and related material properties of LiNbCo3(PO4)6 were obtained from the Materials Project database (MP-ID: mp-764445, 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_LiNbCo3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65615320
_cell_length_b   8.66127197
_cell_length_c   8.72398162
_cell_angle_alpha   60.20683789
_cell_angle_beta   60.30783922
_cell_angle_gamma   60.61314676
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNbCo3(PO4)6
_chemical_formula_sum   'Li1 Nb1 Co3 P6 O24'
_cell_volume   466.41430171
_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  0.48694000  0.50247700  0.49742800  1.0
  Nb  Nb1  1  0.86362000  0.86167000  0.86137000  1.0
  Co  Co2  1  0.13513900  0.14158100  0.13611500  1.0
  Co  Co3  1  0.35640900  0.35375100  0.35435100  1.0
  Co  Co4  1  0.64111400  0.64289800  0.63919100  1.0
  P  P5  1  0.03993100  0.74871900  0.45560000  1.0
  P  P6  1  0.45674900  0.03795500  0.74654400  1.0
  P  P7  1  0.26171300  0.52789000  0.95656000  1.0
  P  P8  1  0.74705200  0.45630500  0.03715400  1.0
  P  P9  1  0.52945600  0.95891200  0.26016200  1.0
  P  P10  1  0.95533700  0.26285200  0.52455200  1.0
  O  O11  1  0.36662300  0.00549500  0.20282200  1.0
  O  O12  1  0.12664100  0.29671200  0.49795600  1.0
  O  O13  1  0.30105200  0.50559900  0.11962300  1.0
  O  O14  1  0.07243600  0.91094400  0.26720700  1.0
  O  O15  1  0.51345400  0.12319400  0.29600300  1.0
  O  O16  1  0.22528900  0.58033300  0.44779400  1.0
  O  O17  1  0.26632000  0.07256500  0.90379400  1.0
  O  O18  1  0.19836600  0.36860600  0.99863000  1.0
  O  O19  1  0.45102700  0.22590000  0.58015800  1.0
  O  O20  1  0.09873900  0.72010700  0.92178300  1.0
  O  O21  1  0.57997800  0.45024700  0.22358300  1.0
  O  O22  1  0.42734800  0.53940000  0.77097400  1.0
  O  O23  1  0.90387400  0.26497800  0.07047200  1.0
  O  O24  1  0.53951800  0.77308400  0.42597900  1.0
  O  O25  1  0.71941500  0.92279700  0.09517300  1.0
  O  O26  1  0.48204900  0.87563600  0.70209400  1.0
  O  O27  1  0.77226300  0.42979700  0.54102300  1.0
  O  O28  1  0.98676100  0.20819100  0.36731000  1.0
  O  O29  1  0.92373100  0.09819900  0.71629800  1.0
  O  O30  1  0.70236100  0.48614900  0.87398700  1.0
  O  O31  1  0.87408300  0.70605400  0.48408000  1.0
  O  O32  1  0.62183500  0.98791700  0.80697000  1.0
  O  O33  1  0.81054800  0.61854300  0.99047300  1.0
  O  O34  1  0.99446100  0.80612100  0.62012800  1.0

Get direct link