Li2MnVP2(O4F)2

High-Entropy Materials HEA

MP-ID: mp-776481 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li2MnVP2(O4F)2

MP-ID

mp-776481

Elements

Sites

Density

3.1429

g/cm³

Volume

551.12

Å³

Cell a

5.2297

Cell b

10.4170

Cell c

10.5175

α Angle

78.63

β Angle

83.06

γ Angle

80.11

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
13.36	6.6261	3.7	(0,1,-1)
17.91	4.9515	33.6	(0,1,2)
18.13	4.8921	12.9	(0,2,1)
18.17	4.8837	42.7	(1,1,0)
18.62	4.7649	64.8	(1,0,1)
22.33	3.9811	25.7	(1,-1,-1)
25.61	3.4779	2.3	(1,2,2)
25.63	3.4762	28.1	(1,0,-2)
26.03	3.4231	19.6	(0,0,3)
26.03	3.4227	81.2	(1,2,-1)
26.49	3.3647	98.9	(0,3,0)
26.59	3.3523	28.9	(1,-2,0)
27.00	3.3020	13.3	(1,-1,2)
29.15	3.0632	100.0	(1,1,3)
33.82	2.6503	10.1	(0,3,3)
34.50	2.5996	23.8	(1,1,-3)
34.64	2.5892	11.6	(2,1,1)
35.97	2.4967	14.6	(1,-3,1)
36.35	2.4715	32.3	(1,-2,-3)
36.81	2.4418	7.8	(2,2,0)
37.24	2.4145	2.5	(1,4,0)
37.46	2.4008	7.5	(2,-1,0)
37.68	2.3874	4.9	(0,1,-4)
37.74	2.3835	6.2	(1,0,4)

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Energy Properties

Formation Energy/atom

-2.72299

eV/atom

Energy/atom

-7.49221

eV/atom

Energy above Hull

0.0380

eV/atom

Uncorrected Energy

-6.8805

eV/atom

Volume/atom

11.48

Å³

c/a Ratio

2.0111

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0018

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.029030

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)

aaadrtzw aaaeftyj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776481

Reference Citation

The crystal structure and related material properties of Li2MnVP2(O4F)2 were obtained from the Materials Project database (MP-ID: mp-776481, 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   5.22968700
_cell_length_b   10.41699179
_cell_length_c   10.51744580
_cell_angle_alpha   78.63235367
_cell_angle_beta   83.05581143
_cell_angle_gamma   80.10877707
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MnVP2(O4F)2
_chemical_formula_sum   'Li6 Mn3 V3 P6 O24 F6'
_cell_volume   551.12350458
_cell_formula_units_Z   3
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  0.99579000  0.91961900  0.73109200  1.0
  Li  Li1  1  0.66867400  0.41377600  0.60128500  1.0
  Li  Li2  1  0.33478100  0.74603600  0.93446100  1.0
  Li  Li3  1  0.66653100  0.25321900  0.06544900  1.0
  Li  Li4  1  0.33262700  0.58771200  0.39790800  1.0
  Li  Li5  1  0.00311500  0.07990200  0.26896300  1.0
  Mn  Mn6  1  0.50184100  0.99983600  0.49917400  1.0
  Mn  Mn7  1  0.66861000  0.33335500  0.33268600  1.0
  Mn  Mn8  1  0.16643500  0.33336100  0.83349800  1.0
  V  V9  1  0.99694000  0.99895100  0.00142300  1.0
  V  V10  1  0.83175300  0.66754000  0.16715000  1.0
  V  V11  1  0.33337600  0.66684700  0.66623300  1.0
  P  P12  1  0.81620200  0.62747700  0.86561200  1.0
  P  P13  1  0.85050900  0.70556200  0.46780700  1.0
  P  P14  1  0.48103000  0.96193500  0.20031000  1.0
  P  P15  1  0.51419000  0.03865600  0.80058600  1.0
  P  P16  1  0.14985600  0.29379300  0.53123300  1.0
  P  P17  1  0.18716900  0.37277400  0.13452600  1.0
  O  O18  1  0.74096700  0.97489400  0.88659600  1.0
  O  O19  1  0.97439500  0.67773400  0.33205600  1.0
  O  O20  1  0.88545300  0.47732600  0.86676900  1.0
  O  O21  1  0.78096800  0.85488200  0.46770800  1.0
  O  O22  1  0.92173400  0.35924200  0.44471300  1.0
  O  O23  1  0.94472900  0.29913700  0.18307600  1.0
  O  O24  1  0.59155700  0.69140400  0.77866800  1.0
  O  O25  1  0.61013100  0.63180500  0.51458200  1.0
  O  O26  1  0.69291300  0.65657800  0.00091100  1.0
  O  O27  1  0.54761500  0.81357900  0.20043700  1.0
  O  O28  1  0.63598900  0.00730200  0.66509700  1.0
  O  O29  1  0.27466800  0.96484400  0.84998600  1.0
  O  O30  1  0.72141100  0.03541800  0.15142000  1.0
  O  O31  1  0.36057400  0.99277800  0.33623000  1.0
  O  O32  1  0.44649400  0.18850900  0.79963900  1.0
  O  O33  1  0.30609300  0.33984600  0.99921300  1.0
  O  O34  1  0.39081500  0.36841200  0.48180500  1.0
  O  O35  1  0.41434800  0.30739800  0.22152100  1.0
  O  O36  1  0.05726800  0.70053100  0.81879400  1.0
  O  O37  1  0.07538300  0.64123200  0.55464700  1.0
  O  O38  1  0.21936800  0.14489400  0.53322400  1.0
  O  O39  1  0.11972000  0.52103100  0.13298100  1.0
  O  O40  1  0.02971500  0.32638500  0.66656700  1.0
  O  O41  1  0.25473100  0.02548300  0.11407000  1.0
  F  F42  1  0.92619300  0.19384000  0.94001300  1.0
  F  F43  1  0.74841200  0.13138900  0.39575900  1.0
  F  F44  1  0.59602100  0.54004500  0.26753400  1.0
  F  F45  1  0.40796700  0.47133800  0.72662200  1.0
  F  F46  1  0.25850600  0.86173500  0.60682900  1.0
  F  F47  1  0.06643700  0.80066500  0.06313500  1.0

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