Li2MnVP2(O4F)2

High-Entropy Materials HEA

MP-ID: mp-776480 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li2MnVP2(O4F)2

MP-ID

mp-776480

Elements

Sites

Density

3.0856

g/cm³

Volume

374.23

Å³

Cell a

5.3122

Cell b

7.5775

Cell c

10.5281

α Angle

105.08

β Angle

97.29

γ Angle

109.74

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
13.28	6.6696	3.8	(0,1,-1)
17.90	4.9558	46.4	(1,-1,0)
17.96	4.9387	32.5	(0,0,2)
18.17	4.8814	12.3	(0,1,1)
18.35	4.8356	66.6	(1,0,-1)
22.22	4.0012	25.1	(1,0,1)
25.43	3.5027	2.2	(1,-1,-2)
25.50	3.4937	27.0	(1,-1,2)
25.76	3.4580	75.8	(1,-2,1)
25.98	3.4302	20.2	(0,1,-3)
26.42	3.3730	100.0	(0,2,0)
26.43	3.3717	28.7	(1,1,0)
26.71	3.3375	13.0	(1,1,-2)
28.94	3.0851	98.1	(1,0,-3)
33.95	2.6403	9.1	(0,1,3)
34.08	2.6308	11.2	(2,-1,-1)
34.31	2.6140	23.2	(1,-2,3)
35.74	2.5124	13.6	(1,2,-1)
36.25	2.4779	7.7	(2,-2,0)
36.40	2.4681	31.0	(1,0,3)
36.98	2.4306	1.8	(1,-3,0)
37.01	2.4292	8.2	(2,0,0)
37.47	2.4002	4.8	(1,1,-4)
37.51	2.3977	4.0	(0,2,-4)

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Energy Properties

Formation Energy/atom

-2.73066

eV/atom

Energy/atom

-7.49988

eV/atom

Energy above Hull

0.0303

eV/atom

Uncorrected Energy

-6.8881

eV/atom

Volume/atom

11.69

Å³

c/a Ratio

1.9819

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0003

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.026720

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)

aaabupec aaaeavwm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776480

Reference Citation

The crystal structure and related material properties of Li2MnVP2(O4F)2 were obtained from the Materials Project database (MP-ID: mp-776480, 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   5.31218300
_cell_length_b   7.57746671
_cell_length_c   10.52811370
_cell_angle_alpha   105.08366315
_cell_angle_beta   97.28915498
_cell_angle_gamma   109.73885186
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MnVP2(O4F)2
_chemical_formula_sum   'Li4 Mn2 V2 P4 O16 F4'
_cell_volume   374.23466130
_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  0.53745900  0.62095800  0.80976500  1.0
  Li  Li1  1  0.03434200  0.11691700  0.30684500  1.0
  Li  Li2  1  0.96565800  0.88308300  0.69315500  1.0
  Li  Li3  1  0.46254100  0.37904200  0.19023500  1.0
  Mn  Mn4  1  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn5  1  0.50000000  0.00000000  0.50000000  1.0
  V  V6  1  0.50000000  0.50000000  0.50000000  1.0
  V  V7  1  0.00000000  0.50000000  0.00000000  1.0
  P  P8  1  0.50201800  0.05293400  0.82092700  1.0
  P  P9  1  0.00330600  0.55899100  0.32161700  1.0
  P  P10  1  0.99669400  0.44100900  0.67838300  1.0
  P  P11  1  0.49798200  0.94706600  0.17907300  1.0
  O  O12  1  0.70067400  0.94435900  0.83089500  1.0
  O  O13  1  0.20340000  0.45047000  0.33176800  1.0
  O  O14  1  0.65654400  0.28077800  0.89730000  1.0
  O  O15  1  0.36832900  0.01308300  0.67083300  1.0
  O  O16  1  0.14210400  0.78215000  0.39284400  1.0
  O  O17  1  0.87480700  0.51253500  0.16635800  1.0
  O  O18  1  0.24907500  0.96719800  0.87536300  1.0
  O  O19  1  0.74490400  0.46537400  0.37243100  1.0
  O  O20  1  0.25509600  0.53462600  0.62756900  1.0
  O  O21  1  0.75092500  0.03280200  0.12463700  1.0
  O  O22  1  0.12519300  0.48746500  0.83364200  1.0
  O  O23  1  0.85789600  0.21785000  0.60715600  1.0
  O  O24  1  0.63167100  0.98691700  0.32916700  1.0
  O  O25  1  0.34345600  0.71922200  0.10270000  1.0
  O  O26  1  0.79660000  0.54953000  0.66823200  1.0
  O  O27  1  0.29932600  0.05564100  0.16910500  1.0
  F  F28  1  0.83254600  0.67759200  0.96300000  1.0
  F  F29  1  0.33199700  0.21218300  0.46179100  1.0
  F  F30  1  0.66800300  0.78781700  0.53820900  1.0
  F  F31  1  0.16745400  0.32240800  0.03700000  1.0

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