Li4MnV3(P2O7)4

高熵材料 HEA

MP-ID: mp-887457 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4MnV3(P2O7)4

MP-ID

mp-887457

Elements

Sites

Density

2.8675

g/cm³

Volume

539.31

Å³

Cell a

7.1614

Cell b

9.5932

Cell c

9.6385

α Angle

119.12

β Angle

100.24

γ Angle

100.88

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
10.67	8.2899	100.0	(0,1,-1)
13.26	6.6764	3.0	(1,0,0)
17.12	5.1786	6.1	(1,1,-1)
19.25	4.6101	10.8	(1,-1,-1)
21.44	4.1450	6.0	(0,2,-2)
22.04	4.0331	2.9	(1,0,-2)
22.09	4.0249	14.3	(1,-2,0)
22.24	3.9969	6.7	(0,0,2)
25.39	3.5083	1.8	(1,2,-2)
26.82	3.3241	2.1	(2,-1,-1)
27.46	3.2485	4.3	(1,1,1)
28.75	3.1056	3.0	(2,-1,1)
28.91	3.0879	1.1	(2,-2,0)
28.93	3.0860	1.5	(1,1,-3)
28.96	3.0827	3.0	(2,0,-2)
29.05	3.0741	2.7	(0,1,-3)
29.43	3.0347	4.1	(1,0,2)
32.40	2.7633	7.3	(0,3,-3)
34.63	2.5901	1.2	(2,1,-3)
34.64	2.5893	3.4	(2,2,-2)
34.92	2.5691	6.3	(1,-1,3)
35.27	2.5447	2.6	(1,3,-1)
38.26	2.3523	1.1	(0,4,-2)
39.08	2.3051	1.3	(2,-2,-2)

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Energy Properties

Formation Energy/atom

4.86374

eV/atom

Energy/atom

-0.27072

eV/atom

Energy above Hull

7.5559

eV/atom

Uncorrected Energy

-0.1169

eV/atom

Volume/atom

12.26

Å³

c/a Ratio

1.3459

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.5622

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.021440

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.636

Element Family

Metalloid-Nonmetal

Solute Fraction

0.364

Interstitial Fraction

0.182

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0847

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0181

J/mol·K

Ω Parameter

0.3224

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.871%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8705

smaller = more stable mixing

VEC

4.045

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.872

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6740

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabymvk aaabziwk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-887457

Reference Citation

The crystal structure and related material properties of Li4MnV3(P2O7)4 were obtained from the Materials Project database (MP-ID: mp-887457, 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_Li4MnV3(P2O7)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16138400
_cell_length_b   9.59318342
_cell_length_c   9.63854392
_cell_angle_alpha   119.11758483
_cell_angle_beta   100.23918900
_cell_angle_gamma   100.87948354
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4MnV3(P2O7)4
_chemical_formula_sum   'Li4 Mn1 V3 P8 O28'
_cell_volume   539.31222238
_cell_formula_units_Z   1
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  0.32467100  0.79091400  0.56987500  1.0
  Li  Li1  1  0.67451400  0.04322700  0.81924100  1.0
  Li  Li2  1  0.32486100  0.29012100  0.07113400  1.0
  Li  Li3  1  0.67475300  0.54401800  0.31778100  1.0
  Mn  Mn4  1  0.26796100  0.25660000  0.74226000  1.0
  V  V5  1  0.27158500  0.75630800  0.24352000  1.0
  V  V6  1  0.72757500  0.49441300  0.00567500  1.0
  V  V7  1  0.72797400  0.99129600  0.50762300  1.0
  P  P8  1  0.52285100  0.70730800  0.47171700  1.0
  P  P9  1  0.52148800  0.20835000  0.97061000  1.0
  P  P10  1  0.08684000  0.23973200  0.54487300  1.0
  P  P11  1  0.08773100  0.73836500  0.04467400  1.0
  P  P12  1  0.91367400  0.86861700  0.41854000  1.0
  P  P13  1  0.91392000  0.36250200  0.92133100  1.0
  P  P14  1  0.48184200  0.58033200  0.10002900  1.0
  P  P15  1  0.47798400  0.08222200  0.59865000  1.0
  O  O16  1  0.08433300  0.05769600  0.87608300  1.0
  O  O17  1  0.39188200  0.36980300  0.80663600  1.0
  O  O18  1  0.50505300  0.88737600  0.95474900  1.0
  O  O19  1  0.11468600  0.68638900  0.51782000  1.0
  O  O20  1  0.14489100  0.13510700  0.68909900  1.0
  O  O21  1  0.48131600  0.40770100  0.62837900  1.0
  O  O22  1  0.50645400  0.88380500  0.45840100  1.0
  O  O23  1  0.50594000  0.38527000  0.95725100  1.0
  O  O24  1  0.60504400  0.91313900  0.76494400  1.0
  O  O25  1  0.60461900  0.40596400  0.26885700  1.0
  O  O26  1  0.91653400  0.49308600  0.94065200  1.0
  O  O27  1  0.91360800  0.99755500  0.43871300  1.0
  O  O28  1  0.75330400  0.65272300  0.50101100  1.0
  O  O29  1  0.24669500  0.05914600  0.59455300  1.0
  O  O30  1  0.24884500  0.56100100  0.09350500  1.0
  O  O31  1  0.08528100  0.55617900  0.37769300  1.0
  O  O32  1  0.39540700  0.86927400  0.30746600  1.0
  O  O33  1  0.49403200  0.39483200  0.44889700  1.0
  O  O34  1  0.51727700  0.95520200  0.58317100  1.0
  O  O35  1  0.51755500  0.45222700  0.08430400  1.0
  O  O36  1  0.85107300  0.58541300  0.73877300  1.0
  O  O37  1  0.84670600  0.09069300  0.23558200  1.0
  O  O38  1  0.88713200  0.66492900  0.02981900  1.0
  O  O39  1  0.88587900  0.16884500  0.52801200  1.0
  O  O40  1  0.11374200  0.17146700  0.02513900  1.0
  O  O41  1  0.14858700  0.63767400  0.18687900  1.0
  O  O42  1  0.48167300  0.90955500  0.12847600  1.0
  O  O43  1  0.75222500  0.15036000  0.00202700  1.0

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