Li4MnV(PO4)3

High-Entropy Materials HEA

MP-ID: mp-803041 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li4MnV(PO4)3

MP-ID

mp-803041

Elements

Sites

Density

2.8287

g/cm³

Volume

491.41

Å³

Cell a

8.4155

Cell b

8.4368

Cell c

9.3009

α Angle

116.73

β Angle

90.37

γ Angle

119.40

Space Group

P-1

Point Group

-1

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
11.14	7.9447	16.6	(0,0,1)
14.11	6.2785	84.4	(0,1,0)
14.20	6.2385	45.2	(1,0,-1)
19.17	4.6288	56.2	(1,0,1)
19.20	4.6231	17.6	(1,-1,-1)
20.90	4.2510	100.0	(1,1,-1)
21.06	4.2180	1.2	(1,-2,1)
21.12	4.2076	93.3	(2,-1,0)
22.27	3.9925	2.4	(1,0,-2)
22.38	3.9724	13.2	(0,0,2)
23.68	3.7574	44.5	(1,1,0)
23.80	3.7390	38.8	(1,1,-2)
23.80	3.7380	8.8	(1,-2,0)
23.91	3.7217	42.9	(2,-1,-1)
23.95	3.7149	28.9	(2,-1,1)
23.97	3.7131	66.3	(1,-2,2)
24.48	3.6364	4.5	(0,2,-1)
24.58	3.6220	1.6	(2,0,-1)
24.78	3.5927	6.5	(2,-2,1)
25.41	3.5058	1.2	(2,0,0)
25.42	3.5038	56.3	(0,2,-2)
25.56	3.4848	78.0	(2,-2,0)
28.43	3.1392	1.9	(0,2,0)
28.62	3.1192	35.9	(2,0,-2)

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Energy Properties

Formation Energy/atom

3.24214

eV/atom

Energy/atom

-1.59136

eV/atom

Energy above Hull

5.9432

eV/atom

Uncorrected Energy

-1.3390

eV/atom

Volume/atom

11.70

Å³

c/a Ratio

1.1052

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0029

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.020360

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2036

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0065

J/mol·K

Ω Parameter

0.2371

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.801%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0120

smaller = more stable mixing

VEC

3.762

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.324

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7478

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaabtryf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-803041

Reference Citation

The crystal structure and related material properties of Li4MnV(PO4)3 were obtained from the Materials Project database (MP-ID: mp-803041, 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_Li4MnV(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.41544900
_cell_length_b   8.43679741
_cell_length_c   9.30093282
_cell_angle_alpha   116.72785268
_cell_angle_beta   90.37341045
_cell_angle_gamma   119.40266192
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4MnV(PO4)3
_chemical_formula_sum   'Li8 Mn2 V2 P6 O24'
_cell_volume   491.41476667
_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
  Li  Li0  1  0.73550600  0.53275600  0.13538800  1.0
  Li  Li1  1  0.05651700  0.16939200  0.09737900  1.0
  Li  Li2  1  0.34144400  0.78087000  0.14706100  1.0
  Li  Li3  1  0.20166700  0.84997700  0.40937200  1.0
  Li  Li4  1  0.79833300  0.15002300  0.59062800  1.0
  Li  Li5  1  0.65855600  0.21913000  0.85293900  1.0
  Li  Li6  1  0.94348300  0.83060800  0.90262100  1.0
  Li  Li7  1  0.26449400  0.46724400  0.86461200  1.0
  Mn  Mn8  1  0.84994100  0.58920600  0.56177800  1.0
  Mn  Mn9  1  0.15005900  0.41079400  0.43822200  1.0
  V  V10  1  0.35165700  0.62149200  0.03490000  1.0
  V  V11  1  0.64834300  0.37850800  0.96510000  1.0
  P  P12  1  0.05062600  0.29317200  0.24591000  1.0
  P  P13  1  0.45302400  0.01387700  0.24636500  1.0
  P  P14  1  0.74542100  0.71522700  0.23806900  1.0
  P  P15  1  0.25457900  0.28477300  0.76193100  1.0
  P  P16  1  0.54697600  0.98612300  0.75363500  1.0
  P  P17  1  0.94937400  0.70682800  0.75409000  1.0
  O  O18  1  0.84950700  0.42401000  0.10690900  1.0
  O  O19  1  0.49676400  0.30194600  0.17884700  1.0
  O  O20  1  0.16777700  0.31429800  0.18297200  1.0
  O  O21  1  0.44573800  0.10470800  0.10075100  1.0
  O  O22  1  0.79026300  0.05615400  0.10077100  1.0
  O  O23  1  0.24895000  0.89042100  0.26772000  1.0
  O  O24  1  0.03270600  0.97166200  0.41207100  1.0
  O  O25  1  0.60222200  0.80275300  0.40712000  1.0
  O  O26  1  0.52765600  0.65956200  0.17687000  1.0
  O  O27  1  0.86626200  0.61447700  0.24469200  1.0
  O  O28  1  0.79184400  0.56374600  0.40863600  1.0
  O  O29  1  0.14785000  0.49078500  0.25419400  1.0
  O  O30  1  0.85215000  0.50921500  0.74580600  1.0
  O  O31  1  0.20815600  0.43625400  0.59136400  1.0
  O  O32  1  0.13373800  0.38552300  0.75530800  1.0
  O  O33  1  0.47234400  0.34043800  0.82313000  1.0
  O  O34  1  0.39777800  0.19724700  0.59288000  1.0
  O  O35  1  0.96729400  0.02833800  0.58792900  1.0
  O  O36  1  0.75105000  0.10957900  0.73228000  1.0
  O  O37  1  0.20973700  0.94384600  0.89922900  1.0
  O  O38  1  0.55426200  0.89529200  0.89924900  1.0
  O  O39  1  0.83222300  0.68570200  0.81702800  1.0
  O  O40  1  0.50323600  0.69805400  0.82115300  1.0
  O  O41  1  0.15049300  0.57599000  0.89309100  1.0

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