Li2MnV(P2O7)2

High-Entropy Materials HEA

MP-ID: mp-807421 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li2MnV(P2O7)2

MP-ID

mp-807421

Elements

Sites

Density

2.8859

g/cm³

Volume

538.16

Å³

Cell a

7.1581

Cell b

9.6115

Cell c

9.6149

α Angle

119.31

β Angle

100.49

γ Angle

100.46

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
10.66	8.2963	100.0	(0,1,-1)
13.26	6.6786	3.0	(1,0,0)
17.04	5.2030	6.0	(1,1,-1)
19.31	4.5958	10.9	(1,-1,-1)
21.42	4.1482	5.9	(0,2,-2)
22.11	4.0210	3.0	(1,0,-2)
22.12	4.0194	14.4	(1,-2,0)
22.35	3.9771	6.6	(0,0,2)
25.27	3.5241	1.8	(1,2,-2)
26.87	3.3182	1.9	(2,-1,-1)
27.48	3.2460	4.4	(1,1,1)
28.82	3.0975	3.1	(2,-1,1)
28.98	3.0814	2.8	(2,0,-2)
28.99	3.0800	1.5	(1,1,-3)
29.18	3.0601	2.7	(0,1,-3)
29.55	3.0229	4.0	(1,0,2)
32.37	2.7654	7.1	(0,3,-3)
34.48	2.6015	3.5	(2,2,-2)
34.61	2.5918	1.1	(2,1,-3)
35.10	2.5565	6.3	(1,-1,3)
35.11	2.5562	2.7	(1,3,-1)
38.13	2.3602	1.2	(0,4,-2)
39.20	2.2979	1.3	(2,-2,-2)
39.66	2.2726	1.8	(3,0,-2)

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Energy Properties

Formation Energy/atom

4.94324

eV/atom

Energy/atom

-0.19300

eV/atom

Energy above Hull

7.6076

eV/atom

Uncorrected Energy

-0.0399

eV/atom

Volume/atom

12.23

Å³

c/a Ratio

1.3432

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.6626

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.019810

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.636

Element Family

Metalloid-Nonmetal

Solute Fraction

0.364

Interstitial Fraction

0.182

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0966

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1169

J/mol·K

Ω Parameter

0.2932

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.682%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8731

smaller = more stable mixing

VEC

4.091

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.393

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6813

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaabtykr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-807421

Reference Citation

The crystal structure and related material properties of Li2MnV(P2O7)2 were obtained from the Materials Project database (MP-ID: mp-807421, 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_Li2MnV(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.15811400
_cell_length_b   9.61145194
_cell_length_c   9.61491806
_cell_angle_alpha   119.31362704
_cell_angle_beta   100.48998425
_cell_angle_gamma   100.45772757
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MnV(P2O7)2
_chemical_formula_sum   'Li4 Mn2 V2 P8 O28'
_cell_volume   538.16209636
_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  0.32504100  0.79311600  0.56818000  1.0
  Li  Li1  1  0.67427000  0.04210900  0.81931000  1.0
  Li  Li2  1  0.32572800  0.28975000  0.07156000  1.0
  Li  Li3  1  0.67592400  0.54153700  0.31914400  1.0
  Mn  Mn4  1  0.26994500  0.25671500  0.74278400  1.0
  Mn  Mn5  1  0.73071200  0.98821800  0.50993500  1.0
  V  V6  1  0.27178600  0.75624400  0.24304200  1.0
  V  V7  1  0.72752000  0.49451500  0.00575300  1.0
  P  P8  1  0.51845100  0.70874600  0.47033500  1.0
  P  P9  1  0.52176000  0.20938700  0.96982100  1.0
  P  P10  1  0.08709700  0.24288600  0.54507100  1.0
  P  P11  1  0.08844700  0.73843700  0.04456900  1.0
  P  P12  1  0.91092000  0.86646700  0.41974900  1.0
  P  P13  1  0.91365000  0.36373200  0.92049600  1.0
  P  P14  1  0.48336700  0.57625900  0.10231800  1.0
  P  P15  1  0.47699100  0.08145700  0.59850000  1.0
  O  O16  1  0.08462800  0.05827100  0.87532700  1.0
  O  O17  1  0.39185900  0.37011600  0.80639100  1.0
  O  O18  1  0.50521400  0.88473100  0.95667900  1.0
  O  O19  1  0.11237900  0.68421100  0.51843100  1.0
  O  O20  1  0.15013100  0.13707800  0.69008600  1.0
  O  O21  1  0.48091600  0.40525500  0.62889700  1.0
  O  O22  1  0.49491900  0.88610800  0.45438400  1.0
  O  O23  1  0.50667200  0.38626300  0.95678200  1.0
  O  O24  1  0.60443200  0.91198000  0.76526800  1.0
  O  O25  1  0.60929700  0.40172000  0.27137100  1.0
  O  O26  1  0.91612000  0.49303500  0.93972600  1.0
  O  O27  1  0.91123200  0.99821800  0.43829100  1.0
  O  O28  1  0.75092100  0.65418400  0.50076800  1.0
  O  O29  1  0.24623100  0.05936100  0.59526000  1.0
  O  O30  1  0.25056600  0.55828000  0.09561000  1.0
  O  O31  1  0.08757100  0.56065600  0.37643000  1.0
  O  O32  1  0.39571000  0.86758300  0.30627700  1.0
  O  O33  1  0.49229900  0.39412000  0.44868600  1.0
  O  O34  1  0.51797600  0.95290500  0.58416400  1.0
  O  O35  1  0.51782900  0.45196900  0.08452400  1.0
  O  O36  1  0.85570000  0.58761600  0.73674700  1.0
  O  O37  1  0.84625700  0.09124300  0.23538800  1.0
  O  O38  1  0.88825200  0.66460200  0.02930000  1.0
  O  O39  1  0.88581700  0.17593500  0.52883500  1.0
  O  O40  1  0.11353100  0.17040600  0.02541700  1.0
  O  O41  1  0.14705400  0.64006400  0.18541700  1.0
  O  O42  1  0.48254200  0.90953200  0.12853600  1.0
  O  O43  1  0.75233300  0.15172600  0.00085900  1.0

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