Li3Mn2(P2O7)2

High-Entropy Materials HEA

MP-ID: mp-781754 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li3Mn2(P2O7)2

MP-ID

mp-781754

Elements

Sites

Density

2.8265

g/cm³

Volume

281.17

Å³

Cell a

5.0712

Cell b

7.0040

Cell c

8.3374

α Angle

89.68

β Angle

88.73

γ Angle

71.75

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
10.61	8.3354	2.0	(0,0,1)
13.31	6.6517	11.0	(0,1,0)
17.04	5.2026	90.8	(0,1,-1)
17.07	5.1956	100.0	(0,1,1)
18.43	4.8150	2.9	(1,0,0)
21.11	4.2088	14.2	(1,0,1)
21.32	4.1677	5.0	(0,0,2)
21.51	4.1310	18.0	(1,0,-1)
21.69	4.0979	44.9	(1,1,1)
22.06	4.0292	38.0	(1,1,-1)
25.20	3.5339	12.9	(0,1,-2)
25.23	3.5295	17.8	(0,1,2)
26.02	3.4242	50.6	(1,-1,0)
26.81	3.3258	3.0	(0,2,0)
27.41	3.2542	4.3	(1,2,0)
28.01	3.1853	11.8	(1,0,2)
28.01	3.1853	26.7	(1,-1,1)
28.34	3.1496	15.4	(1,-1,-1)
28.47	3.1356	59.0	(1,1,2)
28.63	3.1181	11.0	(1,0,-2)
28.89	3.0905	8.6	(0,2,-1)
28.92	3.0876	7.6	(0,2,1)
29.04	3.0744	60.3	(1,1,-2)
29.33	3.0450	24.2	(1,2,1)

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Energy Properties

Formation Energy/atom

-2.61620

eV/atom

Energy/atom

-7.61551

eV/atom

Energy above Hull

0.0044

eV/atom

Uncorrected Energy

-7.0523

eV/atom

Volume/atom

12.22

Å³

c/a Ratio

1.6441

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.032010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.609

Element Family

Metalloid-Nonmetal

Solute Fraction

0.391

Interstitial Fraction

0.174

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0844

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0161

J/mol·K

Ω Parameter

0.1927

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.464%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9370

smaller = more stable mixing

VEC

4.043

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.094

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7823

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabzlwe aaaclphz aaadpjck

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-781754

Reference Citation

The crystal structure and related material properties of Li3Mn2(P2O7)2 were obtained from the Materials Project database (MP-ID: mp-781754, 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_Li3Mn2(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07117264
_cell_length_b   7.00400079
_cell_length_c   8.33744483
_cell_angle_alpha   89.67638841
_cell_angle_beta   88.72687828
_cell_angle_gamma   71.74934277
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Mn2(P2O7)2
_chemical_formula_sum   'Li3 Mn2 P4 O14'
_cell_volume   281.16697955
_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  0.16820500  0.33991300  0.14552400  1.0
  Li  Li1  1  0.27623700  0.90926100  0.83642300  1.0
  Li  Li2  1  0.82521100  0.66022400  0.63776900  1.0
  Mn  Mn3  1  0.22532000  0.26891700  0.49207300  1.0
  Mn  Mn4  1  0.79559000  0.72945200  0.01144400  1.0
  P  P5  1  0.39317800  0.47395900  0.80851900  1.0
  P  P6  1  0.21373600  0.91920400  0.21809200  1.0
  P  P7  1  0.80090600  0.08366600  0.69980000  1.0
  P  P8  1  0.59804900  0.52348300  0.32283100  1.0
  O  O9  1  0.07965800  0.12351500  0.66184900  1.0
  O  O10  1  0.15096800  0.12123600  0.30860900  1.0
  O  O11  1  0.19978800  0.49321100  0.95375900  1.0
  O  O12  1  0.23496300  0.47706400  0.65058500  1.0
  O  O13  1  0.38728400  0.40306000  0.32485600  1.0
  O  O14  1  0.62399700  0.07277400  0.55983700  1.0
  O  O15  1  0.62598100  0.25650900  0.82489700  1.0
  O  O16  1  0.41578500  0.75914500  0.33891600  1.0
  O  O17  1  0.37478500  0.92965100  0.06057800  1.0
  O  O18  1  0.54340500  0.63365500  0.80265400  1.0
  O  O19  1  0.75296500  0.49337800  0.16113800  1.0
  O  O20  1  0.78673800  0.48479900  0.46687400  1.0
  O  O21  1  0.88427000  0.88938400  0.80092800  1.0
  O  O22  1  0.95486900  0.86206200  0.19235000  1.0

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