Li4Cr3Cu2Sb3O16

High-Entropy Materials HEA

MP-ID: mp-774503 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Cr3Cu2Sb3O16

MP-ID

mp-774503

Elements

Sites

Density

4.8677

g/cm³

Volume

317.98

Å³

Cell a

6.0694

Cell b

6.1129

Cell c

9.9203

α Angle

90.02

β Angle

89.59

γ Angle

120.24

Space Group

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
8.91	9.9200	4.1	(0,0,1)
16.79	5.2812	2.0	(0,1,0)
16.79	5.2812	2.0	(1,-1,0)
16.91	5.2435	15.4	(1,0,0)
17.88	4.9600	100.0	(0,0,2)
19.00	4.6701	17.1	(1,-1,1)
19.01	4.6691	17.1	(0,1,1)
19.07	4.6544	10.0	(0,1,-1)
19.07	4.6533	10.0	(1,-1,-1)
19.08	4.6513	30.5	(1,0,1)
19.21	4.6204	7.5	(1,0,-1)
24.57	3.6233	7.7	(1,-1,2)
24.58	3.6223	7.6	(0,1,2)
24.61	3.6179	9.7	(1,0,2)
24.67	3.6086	3.3	(0,1,-2)
24.68	3.6077	3.3	(1,-1,-2)
24.81	3.5889	15.1	(1,0,-2)
26.96	3.3067	2.8	(0,0,3)
30.60	2.9212	6.5	(1,-2,1)
30.61	2.9207	6.5	(1,-2,-1)
31.87	2.8081	4.7	(1,-1,3)
31.88	2.8074	4.7	(0,1,3)
31.88	2.8072	6.8	(1,0,3)
31.99	2.7979	9.0	(0,1,-3)

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Energy Properties

Formation Energy/atom

-1.94861

eV/atom

Energy/atom

-6.81817

eV/atom

Energy above Hull

0.1056

eV/atom

Uncorrected Energy

-6.2114

eV/atom

Volume/atom

11.36

Å³

c/a Ratio

1.6345

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.7072

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.027380

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2649

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5164

J/mol·K

Ω Parameter

1.3561

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.720%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9689

smaller = more stable mixing

VEC

4.393

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.060

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjrb aaadyvif

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774503

Reference Citation

The crystal structure and related material properties of Li4Cr3Cu2Sb3O16 were obtained from the Materials Project database (MP-ID: mp-774503, 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_Li4Cr3Cu2Sb3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06944008
_cell_length_b   6.11288482
_cell_length_c   9.92030362
_cell_angle_alpha   90.01802359
_cell_angle_beta   89.59105162
_cell_angle_gamma   120.23706306
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cr3Cu2Sb3O16
_chemical_formula_sum   'Li4 Cr3 Cu2 Sb3 O16'
_cell_volume   317.97562992
_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  0.33821500  0.66919700  0.89862900  1.0
  Li  Li1  1  0.02243700  0.01110200  0.00297200  1.0
  Li  Li2  1  0.01955200  0.00974800  0.49241600  1.0
  Li  Li3  1  0.67385500  0.33700200  0.37667200  1.0
  Cr  Cr4  1  0.17364500  0.83377900  0.21518600  1.0
  Cr  Cr5  1  0.17346500  0.33992200  0.21527000  1.0
  Cr  Cr6  1  0.33126500  0.16568400  0.71539900  1.0
  Cu  Cu7  1  0.30921900  0.65460900  0.47755700  1.0
  Cu  Cu8  1  0.65458900  0.32738500  0.02767000  1.0
  Sb  Sb9  1  0.66530900  0.83255400  0.21558200  1.0
  Sb  Sb10  1  0.82437300  0.65952100  0.71580100  1.0
  Sb  Sb11  1  0.82439800  0.16498800  0.71580200  1.0
  O  O12  1  0.14262400  0.83636000  0.60623600  1.0
  O  O13  1  0.04012800  0.51998900  0.32837200  1.0
  O  O14  1  0.34063200  0.67030200  0.10594200  1.0
  O  O15  1  0.00176600  0.00091000  0.31314200  1.0
  O  O16  1  0.99373100  0.99699300  0.81976200  1.0
  O  O17  1  0.14268300  0.30641500  0.60620600  1.0
  O  O18  1  0.49018900  0.97019400  0.33164600  1.0
  O  O19  1  0.49041800  0.51990600  0.33143300  1.0
  O  O20  1  0.31898900  0.15942200  0.10760000  1.0
  O  O21  1  0.68548300  0.84275600  0.60204800  1.0
  O  O22  1  0.51055100  0.48666800  0.82410700  1.0
  O  O23  1  0.51059700  0.02418900  0.82418600  1.0
  O  O24  1  0.66286100  0.33141600  0.60296600  1.0
  O  O25  1  0.84477200  0.69166100  0.10312300  1.0
  O  O26  1  0.96949900  0.48485500  0.82900100  1.0
  O  O27  1  0.84475500  0.15277200  0.10311300  1.0

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