LiLa8Cu3O16

High-Entropy Materials HEA

MP-ID: mp-774793 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiLa8Cu3O16

MP-ID

mp-774793

Elements

Sites

Density

6.9057

g/cm³

Volume

376.27

Å³

Cell a

8.4585

Cell b

7.5723

Cell c

8.8805

α Angle

102.35

β Angle

118.49

γ Angle

116.44

Space Group

Point Group

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
12.17	7.2753	1.3	(1,0,-1)
13.20	6.7099	1.1	(1,-1,0)
13.50	6.5609	3.3	(0,0,1)
14.02	6.3190	1.8	(0,1,-1)
15.47	5.7281	1.3	(1,0,0)
17.65	5.0251	1.1	(1,-1,-1)
20.60	4.3125	1.1	(1,0,-2)
21.24	4.1825	1.4	(2,-1,-1)
22.79	3.9025	1.5	(1,1,-2)
24.46	3.6391	24.5	(2,0,-1)
24.46	3.6389	24.6	(1,-2,0)
24.47	3.6377	24.7	(2,0,-2)
24.48	3.6366	24.5	(1,-2,1)
27.18	3.2804	47.9	(0,0,2)
31.23	2.8644	74.2	(1,-2,-1)
31.23	2.8640	74.2	(2,0,0)
31.25	2.8619	74.0	(2,0,-3)
31.27	2.8609	74.0	(1,-2,2)
33.42	2.6810	100.0	(1,2,-2)
33.51	2.6740	99.6	(3,-2,-1)
36.18	2.4830	1.7	(1,2,-1)
36.21	2.4805	1.7	(1,2,-3)
36.27	2.4765	1.7	(3,-2,-2)
36.28	2.4759	1.7	(3,-2,0)

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Energy Properties

Formation Energy/atom

-3.06729

eV/atom

Energy/atom

-7.81236

eV/atom

Energy above Hull

0.0509

eV/atom

Uncorrected Energy

-7.4198

eV/atom

Volume/atom

13.44

Å³

c/a Ratio

1.0499

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

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

1.0360

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6136

J/mol·K

Ω Parameter

1.3982

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.896%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0889

smaller = more stable mixing

VEC

4.357

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.289

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7473

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeatcz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774793

Reference Citation

The crystal structure and related material properties of LiLa8Cu3O16 were obtained from the Materials Project database (MP-ID: mp-774793, 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_LiLa8Cu3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.45853525
_cell_length_b   7.57231334
_cell_length_c   8.88050344
_cell_angle_alpha   102.35324556
_cell_angle_beta   118.48724930
_cell_angle_gamma   116.44042515
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLa8Cu3O16
_chemical_formula_sum   'Li1 La8 Cu3 O16'
_cell_volume   376.27167422
_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  0.49995200  0.75012000  0.99934600  1.0
  La  La1  1  0.04565200  0.20658300  0.72538100  1.0
  La  La2  1  0.95367300  0.79873700  0.27779800  1.0
  La  La3  1  0.04988400  0.70458600  0.72360400  1.0
  La  La4  1  0.53720400  0.94503000  0.72190900  1.0
  La  La5  1  0.54073000  0.45730900  0.72285100  1.0
  La  La6  1  0.95798300  0.29688600  0.27659000  1.0
  La  La7  1  0.46364800  0.55718200  0.27755700  1.0
  La  La8  1  0.46002200  0.04526200  0.27684800  1.0
  Cu  Cu9  1  0.49997800  0.25019200  0.99971300  1.0
  Cu  Cu10  1  0.00026000  0.49976500  0.99898100  1.0
  Cu  Cu11  1  0.00041400  0.00017000  0.00290400  1.0
  O  O12  1  0.25078300  0.12735400  0.00432500  1.0
  O  O13  1  0.78265700  0.48744100  0.37153800  1.0
  O  O14  1  0.24555300  0.62171100  0.99600200  1.0
  O  O15  1  0.49376700  0.48978900  0.99313100  1.0
  O  O16  1  0.76661400  0.96898900  0.36521300  1.0
  O  O17  1  0.26933600  0.71860400  0.36627700  1.0
  O  O18  1  0.26875000  0.22067000  0.37075400  1.0
  O  O19  1  0.23022900  0.52752400  0.63772100  1.0
  O  O20  1  0.75300900  0.87833600  0.00302300  1.0
  O  O21  1  0.50527300  0.01037900  0.00667100  1.0
  O  O22  1  0.00402500  0.75219400  0.00355400  1.0
  O  O23  1  0.00359400  0.25193300  0.00290200  1.0
  O  O24  1  0.21360700  0.00813100  0.63118400  1.0
  O  O25  1  0.71865700  0.25816400  0.62927700  1.0
  O  O26  1  0.71732800  0.76050100  0.63209200  1.0
  O  O27  1  0.74839800  0.37341800  0.99543300  1.0

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