LiMnPHO5

High-Entropy Materials HEA

MP-ID: mp-803039 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

LiMnPHO5

MP-ID

mp-803039

Elements

Sites

Density

3.1628

g/cm³

Volume

182.56

Å³

Cell a

5.2099

Cell b

5.4174

Cell c

7.4045

α Angle

110.44

β Angle

104.21

γ Angle

99.41

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
13.51	6.5564	4.8	(0,0,1)
17.69	5.0133	62.4	(0,1,-1)
18.17	4.8817	80.4	(0,1,0)
18.27	4.8568	57.1	(1,0,0)
18.85	4.7086	24.1	(1,0,-1)
21.99	4.0418	40.0	(1,-1,0)
25.12	3.5445	42.0	(1,-1,1)
25.94	3.4346	1.9	(1,1,-1)
26.16	3.4059	31.3	(1,0,1)
26.65	3.3452	32.8	(1,-1,-1)
26.84	3.3211	14.6	(0,1,1)
27.20	3.2782	1.2	(0,0,2)
27.39	3.2558	2.5	(1,0,-2)
29.28	3.0500	2.9	(1,1,0)
29.43	3.0349	94.6	(1,1,-2)
33.56	2.6703	17.9	(0,2,-1)
34.08	2.6307	34.6	(1,-1,2)
34.95	2.5672	12.7	(2,0,-1)
35.82	2.5066	49.0	(0,2,-2)
36.38	2.4696	23.9	(1,-2,0)
36.39	2.4690	25.1	(1,-1,-2)
36.53	2.4599	5.5	(2,-1,0)
36.82	2.4408	33.2	(0,2,0)
37.02	2.4284	100.0	(2,0,0)

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Energy Properties

Formation Energy/atom

0.60091

eV/atom

Energy/atom

-4.35702

eV/atom

Energy above Hull

2.9206

eV/atom

Uncorrected Energy

-4.0822

eV/atom

Volume/atom

10.14

Å³

c/a Ratio

1.4212

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9263

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.032460

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3031

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8339

J/mol·K

Ω Parameter

0.3657

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.482%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9144

smaller = more stable mixing

VEC

3.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.485

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8097

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtryd aaabwbsx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-803039

Reference Citation

The crystal structure and related material properties of LiMnPHO5 were obtained from the Materials Project database (MP-ID: mp-803039, 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_LiMnPHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.20991600
_cell_length_b   5.41743521
_cell_length_c   7.40450533
_cell_angle_alpha   110.43780846
_cell_angle_beta   104.20636286
_cell_angle_gamma   99.40969308
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMnPHO5
_chemical_formula_sum   'Li2 Mn2 P2 H2 O10'
_cell_volume   182.56067728
_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  0.42739000  0.77867200  0.82496600  1.0
  Li  Li1  1  0.57261000  0.22132800  0.17503400  1.0
  Mn  Mn2  1  0.50000000  0.50000000  0.50000000  1.0
  Mn  Mn3  1  0.00000000  0.00000000  0.00000000  1.0
  P  P4  1  0.07994700  0.39248500  0.23651500  1.0
  P  P5  1  0.92005300  0.60751500  0.76348500  1.0
  H  H6  1  0.31585300  0.61244000  0.32549100  1.0
  H  H7  1  0.68414700  0.38756000  0.67450900  1.0
  O  O8  1  0.42118000  0.21141200  0.73803600  1.0
  O  O9  1  0.88570500  0.40022900  0.38551700  1.0
  O  O10  1  0.04241900  0.01323100  0.65484000  1.0
  O  O11  1  0.55178400  0.66171000  0.07675500  1.0
  O  O12  1  0.98343600  0.51378300  0.12832400  1.0
  O  O13  1  0.01656400  0.48621700  0.87167600  1.0
  O  O14  1  0.44821600  0.33829000  0.92324500  1.0
  O  O15  1  0.95758100  0.98676900  0.34516000  1.0
  O  O16  1  0.11429500  0.59977100  0.61448300  1.0
  O  O17  1  0.57882000  0.78858800  0.26196400  1.0

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