LiCu2PO4

高熵材料 HEA

MP-ID: mp-780703 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

LiCu2PO4

MP-ID

mp-780703

Elements

Sites

Density

4.3198

g/cm³

Volume

176.06

Å³

Cell a

5.1839

Cell b

5.4220

Cell c

6.2651

α Angle

88.86

β Angle

90.00

γ Angle

90.00

Space Group

P2_1

Point Group

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
14.14	6.2638	86.5	(0,0,1)
16.35	5.4210	1.8	(0,1,0)
21.46	4.1401	27.7	(0,1,1)
21.90	4.0592	1.3	(0,1,-1)
22.26	3.9936	5.8	(1,0,1)
23.75	3.7466	26.8	(1,1,0)
27.57	3.2350	27.8	(1,1,1)
27.92	3.1959	31.1	(1,1,-1)
28.50	3.1319	4.8	(0,0,2)
32.74	2.7356	41.4	(0,1,2)
33.05	2.7105	63.5	(0,2,0)
33.32	2.6887	30.0	(0,1,-2)
34.61	2.5919	100.0	(2,0,0)
35.83	2.5059	9.9	(0,2,1)
37.16	2.4194	69.9	(1,1,2)
37.44	2.4020	49.1	(1,2,0)
37.55	2.3950	19.3	(2,0,1)
37.69	2.3868	80.9	(1,1,-2)
39.96	2.2561	1.7	(1,2,1)
40.46	2.2296	36.6	(1,2,-1)
41.09	2.1969	25.8	(2,1,1)
41.33	2.1846	1.7	(2,1,-1)
43.34	2.0879	7.4	(0,0,3)
46.28	1.9616	1.2	(0,1,3)

Get direct link

Energy Properties

Formation Energy/atom

-1.84153

eV/atom

Energy/atom

-6.25586

eV/atom

Energy above Hull

0.1175

eV/atom

Uncorrected Energy

-5.9124

eV/atom

Volume/atom

11.00

Å³

c/a Ratio

1.2086

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.125

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

0.5211

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.329%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9079

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.965

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadxfiu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780703

Reference Citation

The crystal structure and related material properties of LiCu2PO4 were obtained from the Materials Project database (MP-ID: mp-780703, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_LiCu2PO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18388300
_cell_length_b   5.42203700
_cell_length_c   6.26505074
_cell_angle_alpha   88.85647786
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCu2PO4
_chemical_formula_sum   'Li2 Cu4 P2 O8'
_cell_volume   176.05799769
_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  0.99980700  0.32795300  0.99921300  1.0
  Li  Li1  1  0.49980700  0.67204700  0.00078700  1.0
  Cu  Cu2  1  0.49588400  0.19635200  0.74520700  1.0
  Cu  Cu3  1  0.99588400  0.80364800  0.25479300  1.0
  Cu  Cu4  1  0.48966000  0.66582400  0.49825400  1.0
  Cu  Cu5  1  0.98966000  0.33417600  0.50174600  1.0
  P  P6  1  0.99934200  0.82650600  0.76246800  1.0
  P  P7  1  0.49934200  0.17349400  0.23753200  1.0
  O  O8  1  0.90551600  0.09871800  0.76758000  1.0
  O  O9  1  0.29899200  0.81346200  0.76287800  1.0
  O  O10  1  0.88822400  0.68028600  0.95869000  1.0
  O  O11  1  0.38822400  0.31971400  0.04131000  1.0
  O  O12  1  0.79899200  0.18653800  0.23712200  1.0
  O  O13  1  0.40551600  0.90128200  0.23242000  1.0
  O  O14  1  0.39387200  0.29780500  0.44459700  1.0
  O  O15  1  0.89387200  0.70219500  0.55540300  1.0

Get direct link