LiMnP2O7

High-Entropy Materials HEA

MP-ID: mp-800160 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

LiMnP2O7

MP-ID

mp-800160

Elements

Sites

Density

2.8688

g/cm³

Volume

273.00

Å³

Cell a

8.1420

Cell b

6.1636

Cell c

5.9567

α Angle

107.55

β Angle

101.06

γ Angle

98.39

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
11.35	7.7990	100.0	(1,0,0)
16.12	5.4988	45.2	(0,0,1)
17.08	5.1914	13.7	(1,-1,0)
17.25	5.1400	7.5	(1,0,-1)
18.17	4.8828	16.4	(0,1,-1)
21.11	4.2087	11.0	(1,1,-1)
21.83	4.0719	4.1	(1,-1,1)
22.80	3.8995	4.7	(2,0,0)
24.46	3.6391	8.8	(2,0,-1)
24.65	3.6110	52.1	(2,-1,0)
25.20	3.5346	1.0	(1,-1,-1)
29.35	3.0434	4.7	(2,-1,-1)
30.40	2.9408	6.8	(2,1,0)
30.79	2.9042	2.9	(1,-2,0)
30.93	2.8912	9.8	(0,1,-2)
31.01	2.8838	5.3	(1,-2,1)
31.19	2.8678	26.2	(0,2,0)
31.26	2.8611	12.3	(2,0,1)
31.69	2.8239	18.7	(1,0,-2)
32.57	2.7494	6.1	(0,0,2)
33.02	2.7131	6.2	(1,2,-1)
34.50	2.5997	1.6	(3,0,0)
34.64	2.5892	10.8	(3,-1,0)
34.70	2.5849	8.4	(1,-1,2)

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Energy Properties

Formation Energy/atom

-0.21368

eV/atom

Energy/atom

-5.35347

eV/atom

Energy above Hull

2.3516

eV/atom

Uncorrected Energy

-4.7647

eV/atom

Volume/atom

12.41

Å³

c/a Ratio

0.7316

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0010

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.029310

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

1.0336

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5930

J/mol·K

Ω Parameter

0.2242

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.294%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8782

smaller = more stable mixing

VEC

4.182

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.422

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7456

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtnrk aaabwbls

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-800160

Reference Citation

The crystal structure and related material properties of LiMnP2O7 were obtained from the Materials Project database (MP-ID: mp-800160, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_LiMnP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.14196500
_cell_length_b   6.16358599
_cell_length_c   5.95664877
_cell_angle_alpha   107.55498774
_cell_angle_beta   101.06280575
_cell_angle_gamma   98.38682322
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMnP2O7
_chemical_formula_sum   'Li2 Mn2 P4 O14'
_cell_volume   272.99845418
_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  0.00000000  0.00000000  0.00000000  1.0
  Li  Li1  1  0.00000000  0.50000000  0.00000000  1.0
  Mn  Mn2  1  0.36603700  0.22519300  0.68106100  1.0
  Mn  Mn3  1  0.63396300  0.77480700  0.31893900  1.0
  P  P4  1  0.82209100  0.20941900  0.53372500  1.0
  P  P5  1  0.44470100  0.32142600  0.22863200  1.0
  P  P6  1  0.55529900  0.67857400  0.77136800  1.0
  P  P7  1  0.17790900  0.79058100  0.46627500  1.0
  O  O8  1  0.80266800  0.05036200  0.36540200  1.0
  O  O9  1  0.68389600  0.18276100  0.70754400  1.0
  O  O10  1  0.41206300  0.20263800  0.99876700  1.0
  O  O11  1  0.28547100  0.21419000  0.34261700  1.0
  O  O12  1  0.72418300  0.34915400  0.39072600  1.0
  O  O13  1  0.08300400  0.31031500  0.68936400  1.0
  O  O14  1  0.60810800  0.50579200  0.79248200  1.0
  O  O15  1  0.39189200  0.49420800  0.20751800  1.0
  O  O16  1  0.91699600  0.68968500  0.31063600  1.0
  O  O17  1  0.27581700  0.65084600  0.60927400  1.0
  O  O18  1  0.71452900  0.78581000  0.65738300  1.0
  O  O19  1  0.58793700  0.79736200  0.00123300  1.0
  O  O20  1  0.31610400  0.81723900  0.29245600  1.0
  O  O21  1  0.19733200  0.94963800  0.63459800  1.0

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