Li2MnVP2(O4F)2

High-Entropy Materials HEA

MP-ID: mp-890597 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li2MnVP2(O4F)2

MP-ID

mp-890597

Elements

Sites

Density

3.1302

g/cm³

Volume

368.90

Å³

Cell a

10.4301

Cell b

5.3522

Cell c

7.4791

α Angle

108.95

β Angle

105.74

γ Angle

97.53

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
9.08	9.7440	4.3	(1,0,0)
13.28	6.6659	12.0	(0,0,1)
13.35	6.6323	26.4	(1,0,-1)
18.47	4.8034	100.0	(1,0,1)
18.62	4.7659	18.3	(2,0,-1)
25.18	3.5367	8.9	(1,0,-2)
26.02	3.4251	7.5	(2,0,1)
26.19	3.4024	4.6	(3,0,-1)
31.13	2.8729	3.7	(1,0,2)
31.37	2.8515	2.0	(3,0,-2)
33.79	2.6529	3.4	(0,2,-1)
33.88	2.6462	5.4	(1,-2,1)
34.53	2.5975	7.3	(3,0,1)
35.47	2.5309	4.9	(1,-2,0)
36.20	2.4812	4.0	(1,2,-1)
36.45	2.4648	5.7	(2,-2,1)
36.58	2.4566	2.3	(0,2,0)
36.80	2.4426	2.1	(2,-2,0)
36.90	2.4360	4.4	(4,0,0)
37.45	2.4017	17.2	(2,0,2)
37.46	2.4006	11.5	(1,2,-2)
37.57	2.3938	5.8	(1,-2,2)
37.75	2.3829	9.4	(4,0,-2)
39.95	2.2568	9.1	(1,2,0)

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Energy Properties

Formation Energy/atom

0.89645

eV/atom

Energy/atom

-3.87277

eV/atom

Energy above Hull

3.6574

eV/atom

Uncorrected Energy

-3.5240

eV/atom

Volume/atom

11.53

Å³

c/a Ratio

0.7171

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.1801

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.051990

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

0.125

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.4729

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

12.2460

J/mol·K

Ω Parameter

0.4640

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.308%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0112

smaller = more stable mixing

VEC

4.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.549

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8221

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabyrlt aaabzknv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-890597

Reference Citation

The crystal structure and related material properties of Li2MnVP2(O4F)2 were obtained from the Materials Project database (MP-ID: mp-890597, 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_Li2MnVP2(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.43011200
_cell_length_b   5.35221689
_cell_length_c   7.47906753
_cell_angle_alpha   108.95135432
_cell_angle_beta   105.73505663
_cell_angle_gamma   97.53264736
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MnVP2(O4F)2
_chemical_formula_sum   'Li4 Mn2 V2 P4 O16 F4'
_cell_volume   368.90486998
_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  0.81321600  0.04108000  0.42954100  1.0
  Li  Li1  1  0.81056700  0.53986600  0.42789000  1.0
  Li  Li2  1  0.18757100  0.45993200  0.57372300  1.0
  Li  Li3  1  0.18823200  0.95803500  0.56978800  1.0
  Mn  Mn4  1  0.99934800  0.49888400  0.00108400  1.0
  Mn  Mn5  1  0.50025900  0.74857700  0.49984700  1.0
  V  V6  1  0.00260900  0.00207500  0.00051900  1.0
  V  V7  1  0.49838100  0.25040500  0.49768700  1.0
  P  P8  1  0.76152200  0.22136100  0.11854900  1.0
  P  P9  1  0.23540600  0.27920200  0.87805400  1.0
  P  P10  1  0.76281500  0.72245600  0.11942200  1.0
  P  P11  1  0.24031200  0.77762900  0.88227700  1.0
  O  O12  1  0.91362200  0.14252600  0.16150400  1.0
  O  O13  1  0.61291100  0.18209900  0.82554300  1.0
  O  O14  1  0.65675900  0.17746400  0.31562000  1.0
  O  O15  1  0.11500200  0.12092500  0.78015300  1.0
  O  O16  1  0.88254500  0.37983000  0.21768200  1.0
  O  O17  1  0.34027300  0.32330300  0.68229900  1.0
  O  O18  1  0.38321800  0.31806200  0.17142000  1.0
  O  O19  1  0.08112600  0.35735000  0.83423600  1.0
  O  O20  1  0.91168400  0.63985500  0.16011400  1.0
  O  O21  1  0.61402800  0.68356200  0.82562900  1.0
  O  O22  1  0.66096200  0.67960000  0.32124400  1.0
  O  O23  1  0.11473300  0.61967000  0.78287600  1.0
  O  O24  1  0.88849600  0.87979800  0.21837600  1.0
  O  O25  1  0.34299900  0.82177800  0.68156600  1.0
  O  O26  1  0.38865400  0.81647600  0.17728000  1.0
  O  O27  1  0.09231700  0.85967100  0.84419500  1.0
  F  F28  1  0.26361500  0.06837200  0.33727100  1.0
  F  F29  1  0.72502300  0.43046200  0.64991800  1.0
  F  F30  1  0.26466400  0.56011600  0.34236300  1.0
  F  F31  1  0.74713200  0.93958200  0.67233000  1.0

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