LiFeP2O7

High-Entropy Materials HEA

MP-ID: mp-800964 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

LiFeP2O7

MP-ID

mp-800964

Elements

Sites

Density

2.8670

g/cm³

Volume

274.22

Å³

Cell a

7.8918

Cell b

6.3532

Cell c

6.1503

α Angle

108.88

β Angle

103.52

γ Angle

99.22

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
11.93	7.4169	100.0	(1,0,0)
16.00	5.5409	48.1	(0,0,1)
16.79	5.2799	6.1	(1,0,-1)
16.80	5.2777	14.9	(1,-1,0)
17.47	5.0751	22.3	(0,1,-1)
20.64	4.3026	8.6	(1,1,-1)
21.77	4.0829	2.4	(1,-1,1)
24.00	3.7085	2.7	(2,0,0)
24.46	3.6387	14.1	(2,0,-1)
24.70	3.6047	1.2	(1,-1,-1)
24.95	3.5682	54.1	(2,-1,0)
26.06	3.4189	1.6	(0,1,1)
28.89	3.0902	4.6	(2,-1,-1)
29.01	3.0778	1.3	(2,1,-1)
30.02	2.9767	4.0	(1,-2,0)
30.06	2.9725	13.3	(0,1,-2)
30.12	2.9672	5.3	(1,-2,1)
30.65	2.9172	1.2	(2,-1,1)
30.77	2.9054	28.3	(0,2,0)
30.81	2.9024	19.5	(1,0,-2)
31.78	2.8159	3.9	(2,1,0)
32.31	2.7704	7.4	(0,0,2)
32.45	2.7587	5.2	(1,2,-1)
32.91	2.7212	7.6	(2,0,1)

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Energy Properties

Formation Energy/atom

-0.56266

eV/atom

Energy/atom

-5.63954

eV/atom

Energy above Hull

1.9631

eV/atom

Uncorrected Energy

-4.9973

eV/atom

Volume/atom

12.46

Å³

c/a Ratio

0.7793

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.9997

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.036470

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

0.2822

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.194%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8445

smaller = more stable mixing

VEC

4.273

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.087

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7456

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtowi aaabwblr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-800964

Reference Citation

The crystal structure and related material properties of LiFeP2O7 were obtained from the Materials Project database (MP-ID: mp-800964, 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_LiFeP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.89179400
_cell_length_b   6.35321405
_cell_length_c   6.15030370
_cell_angle_alpha   108.87737390
_cell_angle_beta   103.51648037
_cell_angle_gamma   99.21696208
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeP2O7
_chemical_formula_sum   'Li2 Fe2 P4 O14'
_cell_volume   274.22203853
_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
  Fe  Fe2  1  0.36820000  0.22863500  0.68216500  1.0
  Fe  Fe3  1  0.63180000  0.77136500  0.31783500  1.0
  P  P4  1  0.82183300  0.20989800  0.54944800  1.0
  P  P5  1  0.45137200  0.31832200  0.23309000  1.0
  P  P6  1  0.54862800  0.68167800  0.76691000  1.0
  P  P7  1  0.17816700  0.79010200  0.45055200  1.0
  O  O8  1  0.79053200  0.03622800  0.38554200  1.0
  O  O9  1  0.68866100  0.18854100  0.71580800  1.0
  O  O10  1  0.41613700  0.20727800  0.99919000  1.0
  O  O11  1  0.27688800  0.20889500  0.32718500  1.0
  O  O12  1  0.72539800  0.34386900  0.39922600  1.0
  O  O13  1  0.08723300  0.31701400  0.69484500  1.0
  O  O14  1  0.57632500  0.49409800  0.76988100  1.0
  O  O15  1  0.42367500  0.50590200  0.23011900  1.0
  O  O16  1  0.91276700  0.68298600  0.30515500  1.0
  O  O17  1  0.27460200  0.65613100  0.60077400  1.0
  O  O18  1  0.72311200  0.79110500  0.67281500  1.0
  O  O19  1  0.58386300  0.79272200  0.00081000  1.0
  O  O20  1  0.31133900  0.81145900  0.28419200  1.0
  O  O21  1  0.20946800  0.96377200  0.61445800  1.0

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