La4CuO8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-772213 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

La4CuO8

MP-ID

mp-772213

Elements

Sites

Density

6.8088

g/cm³

Volume

182.22

Å³

Cell a

7.0457

Cell b

7.0457

Cell c

5.2767

α Angle

90.00

β Angle

90.00

γ Angle

135.92

Space Group

Cmmm

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
16.80	5.2767	2.9	(0,0,1)
18.10	4.9012	4.6	(1,0,0)
21.65	4.1044	4.0	(1,-1,1)
24.79	3.5911	60.3	(1,0,1)
26.52	3.3611	1.6	(2,-1,0)
27.31	3.2655	26.8	(2,-2,0)
31.56	2.8349	100.0	(2,-1,1)
33.91	2.6438	37.2	(1,1,0)
33.98	2.6384	37.0	(0,0,2)
36.67	2.4506	2.0	(2,0,0)
36.74	2.4463	2.0	(1,-1,2)
38.76	2.3232	1.2	(1,0,2)
40.59	2.2226	1.3	(2,0,1)
41.48	2.1770	8.6	(3,-3,0)
42.22	2.1407	28.5	(3,-2,1)
44.07	2.0548	26.1	(3,-1,0)
44.13	2.0522	26.0	(2,-2,2)
48.76	1.8675	37.6	(1,1,2)
54.61	1.6806	3.5	(4,-2,0)
54.66	1.6792	3.5	(3,-3,2)
55.01	1.6693	20.9	(4,-3,1)
55.41	1.6582	7.0	(2,1,1)
55.51	1.6555	7.0	(1,0,3)
56.35	1.6327	6.7	(4,-4,0)

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Energy Properties

Formation Energy/atom

-3.10918

eV/atom

Energy/atom

-7.98817

eV/atom

Energy above Hull

0.0592

eV/atom

Uncorrected Energy

-7.5654

eV/atom

Volume/atom

14.02

Å³

c/a Ratio

0.7489

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

1.7319

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

57.553%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0790

smaller = more stable mixing

VEC

4.231

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.083

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.571

Family

O-rich Multi-Component

Matrix Element

O · 0.615

Related Tasks

Related computation task IDs (3)

aaabwybo aaadunph aaaeaewi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772213

Reference Citation

The crystal structure and related material properties of La4CuO8 were obtained from the Materials Project database (MP-ID: mp-772213, 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…

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Raw CIF Data

# generated using pymatgen
data_La4CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.04572620
_cell_length_b   7.04572620
_cell_length_c   5.27671700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   135.92232521
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4CuO8
_chemical_formula_sum   'La4 Cu1 O8'
_cell_volume   182.21975484
_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  0.86560300  0.13439700  0.00000000  1.0
  La  La1  1  0.13439700  0.86560300  0.00000000  1.0
  La  La2  1  0.36356100  0.63643900  0.50000000  1.0
  La  La3  1  0.63643900  0.36356100  0.50000000  1.0
  Cu  Cu4  1  0.50000000  0.50000000  0.00000000  1.0
  O  O5  1  0.31852700  0.68147300  0.00000000  1.0
  O  O6  1  0.68147300  0.31852700  0.00000000  1.0
  O  O7  1  0.25430800  0.25430800  0.75618300  1.0
  O  O8  1  0.74569200  0.74569200  0.75618300  1.0
  O  O9  1  0.81405500  0.18594500  0.50000000  1.0
  O  O10  1  0.18594500  0.81405500  0.50000000  1.0
  O  O11  1  0.25430800  0.25430800  0.24381700  1.0
  O  O12  1  0.74569200  0.74569200  0.24381700  1.0

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