LiCuPH2O5

High-Entropy Materials HEA

MP-ID: mp-769159 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

LiCuPH2O5

MP-ID

mp-769159

Elements

Sites

Density

2.8948

g/cm³

Volume

420.98

Å³

Cell a

6.9903

Cell b

6.1381

Cell c

9.8297

α Angle

86.51

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

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
9.01	9.8115	100.0	(0,0,1)
18.08	4.9057	5.9	(0,0,2)
19.26	4.6075	14.0	(1,1,0)
21.68	4.0989	1.3	(1,1,-1)
25.92	3.4380	3.6	(1,1,2)
27.08	3.2925	5.6	(2,0,1)
27.15	3.2842	4.5	(1,1,-2)
29.15	3.0633	2.2	(0,2,0)
29.42	3.0359	1.9	(2,1,0)
30.03	2.9762	2.9	(0,2,1)
30.56	2.9253	7.5	(2,1,1)
31.10	2.8758	2.9	(2,1,-1)
31.11	2.8747	2.5	(0,2,-1)
31.43	2.8466	11.4	(2,0,2)
32.85	2.7265	1.7	(1,1,3)
33.53	2.6725	4.7	(0,2,2)
33.71	2.6587	8.2	(1,2,-1)
35.48	2.5300	8.8	(0,2,-2)
36.64	2.4529	1.2	(0,0,4)
37.67	2.3881	2.2	(2,0,3)
37.82	2.3790	3.7	(1,2,-2)
38.91	2.3145	1.4	(1,0,4)
39.04	2.3070	4.6	(0,2,3)
39.10	2.3037	4.3	(2,2,0)

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Energy Properties

Formation Energy/atom

-1.87286

eV/atom

Energy/atom

-6.16824

eV/atom

Energy above Hull

0.0760

eV/atom

Uncorrected Energy

-5.8247

eV/atom

Volume/atom

10.52

Å³

c/a Ratio

1.4062

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0023

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009510

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.100

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3592

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.3007

J/mol·K

Ω Parameter

0.5564

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.186%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8418

smaller = more stable mixing

VEC

3.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.938

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8445

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzgry aaadzoqs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-769159

Reference Citation

The crystal structure and related material properties of LiCuPH2O5 were obtained from the Materials Project database (MP-ID: mp-769159, 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_LiCuPH2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.99026000
_cell_length_b   6.13807500
_cell_length_c   9.82972709
_cell_angle_alpha   86.50758274
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuPH2O5
_chemical_formula_sum   'Li4 Cu4 P4 H8 O20'
_cell_volume   420.97827959
_cell_formula_units_Z   4
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  0.41418100  0.40330300  0.34341300  1.0
  Li  Li1  1  0.08581900  0.90330300  0.34341300  1.0
  Li  Li2  1  0.91418100  0.09669700  0.65658700  1.0
  Li  Li3  1  0.58581900  0.59669700  0.65658700  1.0
  Cu  Cu4  1  0.20277000  0.21428200  0.01165700  1.0
  Cu  Cu5  1  0.29723000  0.71428200  0.01165700  1.0
  Cu  Cu6  1  0.70277000  0.28571800  0.98834300  1.0
  Cu  Cu7  1  0.79723000  0.78571800  0.98834300  1.0
  P  P8  1  0.52747800  0.00183500  0.19256800  1.0
  P  P9  1  0.97252200  0.50183500  0.19256800  1.0
  P  P10  1  0.02747800  0.49816500  0.80743200  1.0
  P  P11  1  0.47252200  0.99816500  0.80743200  1.0
  H  H12  1  0.72855700  0.15037000  0.41478800  1.0
  H  H13  1  0.89409700  0.32040200  0.43749800  1.0
  H  H14  1  0.77144300  0.65037000  0.41478800  1.0
  H  H15  1  0.60590300  0.82040200  0.43749800  1.0
  H  H16  1  0.39409700  0.17959800  0.56250200  1.0
  H  H17  1  0.22855700  0.34963000  0.58521200  1.0
  H  H18  1  0.10590300  0.67959800  0.56250200  1.0
  H  H19  1  0.27144300  0.84963000  0.58521200  1.0
  O  O20  1  0.46205100  0.19171100  0.08436200  1.0
  O  O21  1  0.03794900  0.69171100  0.08436200  1.0
  O  O22  1  0.76652400  0.44186800  0.14967000  1.0
  O  O23  1  0.73347600  0.94186800  0.14967000  1.0
  O  O24  1  0.11986400  0.31163000  0.18853200  1.0
  O  O25  1  0.38013600  0.81163000  0.18853200  1.0
  O  O26  1  0.52559700  0.08956000  0.33514200  1.0
  O  O27  1  0.97440300  0.58956000  0.33514200  1.0
  O  O28  1  0.85067200  0.17155200  0.46495000  1.0
  O  O29  1  0.64932800  0.67155200  0.46495000  1.0
  O  O30  1  0.35067200  0.32844800  0.53505000  1.0
  O  O31  1  0.14932800  0.82844800  0.53505000  1.0
  O  O32  1  0.02559700  0.41044000  0.66485800  1.0
  O  O33  1  0.47440300  0.91044000  0.66485800  1.0
  O  O34  1  0.61986400  0.18837000  0.81146800  1.0
  O  O35  1  0.88013600  0.68837000  0.81146800  1.0
  O  O36  1  0.26652400  0.05813200  0.85033000  1.0
  O  O37  1  0.23347600  0.55813200  0.85033000  1.0
  O  O38  1  0.96205100  0.30828900  0.91563800  1.0
  O  O39  1  0.53794900  0.80828900  0.91563800  1.0

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