Li3Fe2P4HO14

High-Entropy Materials HEA

MP-ID: mp-800105 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li3Fe2P4HO14

MP-ID

mp-800105

Elements

Sites

Density

2.7933

g/cm³

Volume

286.19

Å³

Cell a

5.1180

Cell b

5.2366

Cell c

12.4539

α Angle

101.04

β Angle

89.18

γ Angle

118.70

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
7.26	12.1735	2.6	(0,0,1)
14.55	6.0867	77.9	(0,0,2)
19.58	4.5344	16.0	(0,1,-1)
19.77	4.4905	79.5	(0,1,0)
19.86	4.4711	3.9	(1,0,0)
20.08	4.4213	25.6	(1,-1,0)
20.53	4.3251	100.0	(1,0,-1)
20.55	4.3228	6.6	(1,-1,1)
21.79	4.0797	42.5	(1,0,1)
21.90	4.0578	7.2	(0,0,3)
22.19	4.0066	38.4	(1,-1,-1)
22.50	3.9515	3.7	(0,1,1)
23.43	3.7969	95.0	(1,-1,2)
25.77	3.4578	37.3	(1,0,2)
26.32	3.3862	41.6	(0,1,-3)
27.04	3.2971	20.9	(0,1,2)
28.34	3.1495	12.6	(1,0,-3)
29.35	3.0434	10.5	(0,0,4)
31.07	2.8785	7.6	(1,0,3)
31.64	2.8278	30.6	(1,-1,-3)
31.86	2.8089	10.8	(0,1,-4)
32.71	2.7376	6.8	(0,1,3)
33.72	2.6578	2.4	(1,-1,4)
34.00	2.6370	4.9	(1,1,-1)

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Energy Properties

Formation Energy/atom

-1.06682

eV/atom

Energy/atom

-5.94162

eV/atom

Energy above Hull

1.4129

eV/atom

Uncorrected Energy

-5.3529

eV/atom

Volume/atom

11.92

Å³

c/a Ratio

2.4334

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.3511

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.025690

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.583

Element Family

Metalloid-Nonmetal

Solute Fraction

0.417

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2125

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0804

J/mol·K

Ω Parameter

0.2849

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.295%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8970

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.370

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7533

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtnph aaabwblx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-800105

Reference Citation

The crystal structure and related material properties of Li3Fe2P4HO14 were obtained from the Materials Project database (MP-ID: mp-800105, 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_Li3Fe2P4HO14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11800600
_cell_length_b   5.23657884
_cell_length_c   12.45390942
_cell_angle_alpha   101.04470006
_cell_angle_beta   89.17679087
_cell_angle_gamma   118.69583122
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Fe2P4HO14
_chemical_formula_sum   'Li3 Fe2 P4 H1 O14'
_cell_volume   286.18820923
_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  0.79002300  0.19533500  0.99917500  1.0
  Li  Li1  1  0.00000000  0.50000000  0.50000000  1.0
  Li  Li2  1  0.20997700  0.80466500  0.00082500  1.0
  Fe  Fe3  1  0.86403500  0.83165500  0.23144700  1.0
  Fe  Fe4  1  0.13596500  0.16834500  0.76855300  1.0
  P  P5  1  0.70622100  0.03911700  0.37232400  1.0
  P  P6  1  0.46356000  0.28728000  0.14306000  1.0
  P  P7  1  0.53644000  0.71272000  0.85694000  1.0
  P  P8  1  0.29377900  0.96088300  0.62767600  1.0
  H  H9  1  0.50000000  0.00000000  0.50000000  1.0
  O  O10  1  0.85189000  0.85432300  0.36659900  1.0
  O  O11  1  0.70632600  0.24111800  0.12103500  1.0
  O  O12  1  0.14585100  0.12526200  0.09887100  1.0
  O  O13  1  0.42965500  0.06359400  0.27446400  1.0
  O  O14  1  0.54417100  0.83791500  0.47674200  1.0
  O  O15  1  0.46282700  0.35417900  0.88674600  1.0
  O  O16  1  0.91157600  0.39257300  0.34949600  1.0
  O  O17  1  0.08842400  0.60742700  0.65050400  1.0
  O  O18  1  0.53717300  0.64582100  0.11325400  1.0
  O  O19  1  0.45582900  0.16208500  0.52325800  1.0
  O  O20  1  0.57034500  0.93640600  0.72553600  1.0
  O  O21  1  0.85414900  0.87473800  0.90112900  1.0
  O  O22  1  0.29367400  0.75888200  0.87896500  1.0
  O  O23  1  0.14811000  0.14567700  0.63340100  1.0

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