Li3Cr2P4HO14

High-Entropy Materials HEA

MP-ID: mp-802351 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li3Cr2P4HO14

MP-ID

mp-802351

Elements

Sites

Density

2.6676

g/cm³

Volume

294.87

Å³

Cell a

5.1950

Cell b

5.2646

Cell c

12.4732

α Angle

100.66

β Angle

90.35

γ Angle

117.80

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
14.53	6.0942	42.5	(0,0,2)
19.32	4.5951	11.9	(0,1,-1)
19.43	4.5694	14.4	(1,0,0)
19.51	4.5507	42.8	(0,1,0)
19.94	4.4532	16.0	(1,-1,0)
20.01	4.4364	100.0	(1,0,-1)
20.51	4.3309	8.7	(1,-1,1)
21.48	4.1365	35.5	(1,0,1)
21.75	4.0860	3.3	(0,1,-2)
21.88	4.0628	3.1	(0,0,3)
21.95	4.0489	17.8	(1,-1,-1)
22.26	3.9943	4.1	(0,1,1)
23.05	3.8580	5.8	(1,0,-2)
23.48	3.7887	50.9	(1,-1,2)
25.58	3.4825	12.5	(1,0,2)
26.12	3.4121	35.6	(0,1,-3)
26.82	3.3235	10.3	(0,1,2)
27.79	3.2104	16.7	(1,0,-3)
29.31	3.0471	7.4	(0,0,4)
30.97	2.8876	6.6	(1,0,3)
31.31	2.8567	13.8	(1,-1,-3)
31.68	2.8244	4.2	(0,1,-4)
32.51	2.7540	4.5	(0,1,3)
33.18	2.6998	2.1	(1,1,-1)

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Energy Properties

Formation Energy/atom

-1.03306

eV/atom

Energy/atom

-6.00645

eV/atom

Energy above Hull

1.5264

eV/atom

Uncorrected Energy

-5.4391

eV/atom

Volume/atom

12.29

Å³

c/a Ratio

2.4010

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.7078

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022750

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

0.3486

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.444%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9124

smaller = more stable mixing

VEC

3.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.365

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7533

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtqxr aaabwbrt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-802351

Reference Citation

The crystal structure and related material properties of Li3Cr2P4HO14 were obtained from the Materials Project database (MP-ID: mp-802351, 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_Li3Cr2P4HO14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19500200
_cell_length_b   5.26461261
_cell_length_c   12.47320440
_cell_angle_alpha   100.66392248
_cell_angle_beta   90.34875975
_cell_angle_gamma   117.79984023
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Cr2P4HO14
_chemical_formula_sum   'Li3 Cr2 P4 H1 O14'
_cell_volume   294.87343225
_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  0.79350200  0.17895500  0.00307400  1.0
  Li  Li1  1  0.00000000  0.50000000  0.50000000  1.0
  Li  Li2  1  0.20649800  0.82104500  0.99692600  1.0
  Cr  Cr3  1  0.80242100  0.80016800  0.23701500  1.0
  Cr  Cr4  1  0.19757900  0.19983200  0.76298500  1.0
  P  P5  1  0.70844800  0.04066700  0.37437700  1.0
  P  P6  1  0.46728900  0.28495500  0.14352500  1.0
  P  P7  1  0.53271100  0.71504500  0.85647500  1.0
  P  P8  1  0.29155200  0.95933300  0.62562300  1.0
  H  H9  1  0.50000000  0.00000000  0.50000000  1.0
  O  O10  1  0.86413300  0.86047900  0.37156400  1.0
  O  O11  1  0.69773300  0.21673800  0.12515300  1.0
  O  O12  1  0.16187100  0.15925300  0.09276400  1.0
  O  O13  1  0.43944900  0.06650300  0.27503900  1.0
  O  O14  1  0.55545300  0.84326100  0.47810000  1.0
  O  O15  1  0.43621500  0.35258400  0.88559600  1.0
  O  O16  1  0.90270200  0.39179700  0.35084000  1.0
  O  O17  1  0.09729800  0.60820300  0.64916000  1.0
  O  O18  1  0.56378500  0.64741600  0.11440400  1.0
  O  O19  1  0.44454700  0.15673900  0.52190000  1.0
  O  O20  1  0.56055100  0.93349700  0.72496100  1.0
  O  O21  1  0.83812900  0.84074700  0.90723600  1.0
  O  O22  1  0.30226700  0.78326200  0.87484700  1.0
  O  O23  1  0.13586700  0.13952100  0.62843600  1.0

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