Li4Yb(Cu2P3)2

High-Entropy Materials HEA

MP-ID: mp-3249358 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Li4Yb(Cu2P3)2

MP-ID

mp-3249358

Elements

Sites

Density

4.9599

g/cm³

Volume

214.54

Å³

Cell a

7.9424

Cell b

7.9424

Cell c

7.9424

α Angle

151.65

β Angle

113.92

γ Angle

73.41

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

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
12.36	7.1614	86.4	(0,1,-1)
23.34	3.8118	13.4	(1,2,-2)
23.92	3.7207	66.2	(1,0,-1)
24.87	3.5807	100.0	(0,2,-2)
28.80	3.0999	38.7	(2,0,-1)
31.71	2.8220	9.8	(1,-2,1)
31.78	2.8154	5.9	(1,-2,2)
34.98	2.5651	9.6	(1,3,-3)
34.98	2.5651	9.6	(3,1,-1)
36.78	2.4436	11.4	(2,3,-3)
37.62	2.3912	85.4	(0,3,-2)
37.62	2.3912	28.5	(2,1,0)
37.68	2.3871	9.5	(0,3,-3)
37.97	2.3699	12.1	(2,2,-3)
37.97	2.3699	36.2	(3,1,-2)
38.85	2.3183	22.2	(2,-2,1)
41.72	2.1651	14.4	(2,-2,2)
42.42	2.1310	8.2	(3,2,-3)
42.42	2.1310	8.2	(2,3,-2)
42.59	2.1225	23.6	(3,3,-3)
44.18	2.0499	1.2	(1,-3,3)
46.70	1.9452	32.0	(1,-1,-1)
47.56	1.9120	1.2	(2,3,-4)
47.61	1.9099	5.9	(1,4,-4)

Get direct link

Energy Properties

Formation Energy/atom

-0.64115

eV/atom

Energy/atom

-10.20620

eV/atom

Energy above Hull

0.0193

eV/atom

Uncorrected Energy

-10.2062

eV/atom

Volume/atom

14.30

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

P · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2520

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.4090

J/mol·K

Ω Parameter

0.1372

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.818%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5183

smaller = more stable mixing

VEC

6.133

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-51.815

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9031

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwti

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249358

Reference Citation

The crystal structure and related material properties of Li4Yb(Cu2P3)2 were obtained from the Materials Project database (MP-ID: mp-3249358, 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_Li4Yb(Cu2P3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.94235942
_cell_length_b   7.94236033
_cell_length_c   7.94236032
_cell_angle_alpha   151.64598476
_cell_angle_beta   113.92273468
_cell_angle_gamma   73.40921125
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Yb(Cu2P3)2
_chemical_formula_sum   'Li4 Yb1 Cu4 P6'
_cell_volume   214.54390736
_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  0.71959250  0.71959250  0.00000000  1.0
  Li  Li1  1  0.66871851  0.50000000  0.16871851  1.0
  Li  Li2  1  0.33128149  0.50000000  0.83128149  1.0
  Li  Li3  1  0.28040750  0.28040750  1.00000000  1.0
  Yb  Yb4  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu5  1  0.90580911  0.17369190  0.73211821  1.0
  Cu  Cu6  1  0.55842631  0.82630810  0.73211821  1.0
  Cu  Cu7  1  0.44157369  0.17369190  0.26788179  1.0
  Cu  Cu8  1  0.09419089  0.82630810  0.26788179  1.0
  P  P9  1  0.97592661  0.34893245  0.62699417  1.0
  P  P10  1  0.72193728  0.34893245  0.37300583  1.0
  P  P11  1  0.58522277  0.08522277  0.50000000  1.0
  P  P12  1  0.41477723  0.91477723  0.50000000  1.0
  P  P13  1  0.27806272  0.65106755  0.62699417  1.0
  P  P14  1  0.02407339  0.65106755  0.37300583  1.0

Get direct link