La8Cu3O16

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-776310 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

La8Cu3O16

MP-ID

mp-776310

Elements

Sites

Density

6.9156

g/cm³

Volume

374.07

Å³

Cell a

8.4293

Cell b

7.5405

Cell c

8.8766

α Angle

102.22

β Angle

131.59

γ Angle

63.36

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
13.45	6.5839	3.6	(0,0,1)
14.07	6.2937	1.2	(1,1,-1)
15.50	5.7182	1.3	(1,0,0)
17.65	5.0246	1.3	(0,1,1)
20.11	4.4155	1.5	(0,1,-1)
20.58	4.3164	1.6	(1,0,-2)
21.33	4.1654	2.5	(1,-1,-1)
21.84	4.0700	1.4	(2,1,-1)
22.79	3.9014	1.7	(1,1,-2)
22.89	3.8858	2.3	(2,1,-2)
24.55	3.6265	25.6	(1,2,0)
24.57	3.6227	25.9	(1,2,-1)
24.58	3.6223	25.7	(2,0,-1)
24.58	3.6218	26.0	(2,0,-2)
25.63	3.4763	2.0	(1,1,1)
26.48	3.3663	2.4	(1,0,1)
26.64	3.3467	1.5	(2,2,-1)
26.67	3.3422	1.7	(0,2,0)
27.09	3.2920	51.3	(0,0,2)
28.65	3.1162	1.4	(0,1,2)
31.24	2.8628	74.4	(1,2,1)
31.29	2.8591	74.1	(2,0,0)
31.29	2.8584	74.5	(2,0,-3)
31.31	2.8573	74.0	(1,2,-2)

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Energy Properties

Formation Energy/atom

-3.05820

eV/atom

Energy/atom

-7.90831

eV/atom

Energy above Hull

0.0740

eV/atom

Uncorrected Energy

-7.5012

eV/atom

Volume/atom

13.85

Å³

c/a Ratio

1.0531

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1791

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000480

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.593

Element Family

Metalloid-Nonmetal

Solute Fraction

0.407

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9146

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6042

J/mol·K

Ω Parameter

1.4091

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.188%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0671

smaller = more stable mixing

VEC

4.481

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.897

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8325

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.534

Family

O-rich Multi-Component

Matrix Element

O · 0.593

Related Tasks

Related computation task IDs (1)

aaaeaskj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776310

Reference Citation

The crystal structure and related material properties of La8Cu3O16 were obtained from the Materials Project database (MP-ID: mp-776310, 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_La8Cu3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.42926704
_cell_length_b   7.54050316
_cell_length_c   8.87654663
_cell_angle_alpha   102.22054660
_cell_angle_beta   131.58908425
_cell_angle_gamma   63.36381439
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La8Cu3O16
_chemical_formula_sum   'La8 Cu3 O16'
_cell_volume   374.06829759
_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
  La  La0  1  0.05350700  0.16322100  0.73018300  1.0
  La  La1  1  0.94895200  0.85260500  0.27630200  1.0
  La  La2  1  0.05487400  0.64685900  0.72518200  1.0
  La  La3  1  0.53166600  0.40530900  0.72066700  1.0
  La  La4  1  0.53604900  0.92290600  0.72219500  1.0
  La  La5  1  0.95017300  0.33707300  0.27165200  1.0
  La  La6  1  0.46878200  0.09555300  0.27883100  1.0
  La  La7  1  0.46352600  0.57828100  0.27778700  1.0
  Cu  Cu8  1  0.49900600  0.75001600  0.99899100  1.0
  Cu  Cu9  1  0.99895500  0.49936100  0.99904100  1.0
  Cu  Cu10  1  0.00107800  0.99894100  0.00362300  1.0
  O  O11  1  0.25375400  0.87470500  0.00563700  1.0
  O  O12  1  0.77858700  0.70520600  0.36776900  1.0
  O  O13  1  0.24380100  0.37867000  0.99891500  1.0
  O  O14  1  0.49713100  0.99367000  0.99609700  1.0
  O  O15  1  0.77569100  0.20138600  0.37576900  1.0
  O  O16  1  0.27029300  0.44974100  0.36283800  1.0
  O  O17  1  0.26490900  0.95340500  0.36717400  1.0
  O  O18  1  0.22066100  0.29843300  0.62660800  1.0
  O  O19  1  0.75509900  0.12286800  0.00016900  1.0
  O  O20  1  0.50307400  0.50706600  0.00406200  1.0
  O  O21  1  0.00344100  0.74847200  0.00282800  1.0
  O  O22  1  0.00300900  0.24811800  0.00218200  1.0
  O  O23  1  0.21769500  0.79374000  0.63454500  1.0
  O  O24  1  0.72411300  0.53934100  0.63307200  1.0
  O  O25  1  0.71825900  0.04435800  0.63516200  1.0
  O  O26  1  0.74498800  0.62697000  0.99396200  1.0

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