La20Cu9O40

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-849992 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

La20Cu9O40

MP-ID

mp-849992

Elements

Sites

Density

6.9579

g/cm³

Volume

952.23

Å³

Cell a

8.9435

Cell b

10.3655

Cell c

11.6872

α Angle

100.01

β Angle

109.68

γ Angle

103.71

Space Group

P-1

Point Group

-1

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
13.47	6.5755	6.2	(1,-1,-1)
21.27	4.1773	2.1	(0,1,2)
24.33	3.6578	19.6	(1,-2,2)
24.34	3.6570	19.6	(2,1,-1)
24.36	3.6532	19.8	(0,1,-3)
24.37	3.6531	19.9	(1,2,0)
27.12	3.2878	40.5	(2,-2,-2)
31.09	2.8771	77.2	(2,-3,1)
31.09	2.8764	77.2	(3,0,-2)
31.16	2.8707	76.0	(0,3,1)
31.16	2.8704	76.0	(1,0,-4)
33.04	2.7115	100.0	(2,0,2)
33.56	2.6704	99.2	(1,3,-3)
35.78	2.5095	1.0	(3,-1,1)
36.31	2.4744	1.1	(0,4,-2)
36.31	2.4740	1.1	(2,2,-4)
41.19	2.1918	31.6	(3,-3,-3)
41.70	2.1661	16.5	(3,-4,0)
41.71	2.1656	16.4	(4,-1,-3)
41.79	2.1616	16.5	(1,-4,-2)
41.79	2.1613	16.5	(2,-1,-5)
43.18	2.0950	22.1	(4,-2,0)
43.32	2.0887	22.0	(0,2,4)
43.66	2.0731	21.8	(1,-5,1)

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Energy Properties

Formation Energy/atom

-3.01617

eV/atom

Energy/atom

-7.84996

eV/atom

Energy above Hull

0.0652

eV/atom

Uncorrected Energy

-7.4517

eV/atom

Volume/atom

13.80

Å³

c/a Ratio

1.3068

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8641

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000910

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.580

Element Family

Metalloid-Nonmetal

Solute Fraction

0.420

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9407

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.8210

J/mol·K

Ω Parameter

1.3039

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.414%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0600

smaller = more stable mixing

VEC

4.623

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.327

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8563

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.527

Family

O-rich Multi-Component

Matrix Element

O · 0.580

Related Tasks

Related computation task IDs (1)

aaaebawy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849992

Reference Citation

The crystal structure and related material properties of La20Cu9O40 were obtained from the Materials Project database (MP-ID: mp-849992, 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_La20Cu9O40
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.94350300
_cell_length_b   10.36551721
_cell_length_c   11.68715535
_cell_angle_alpha   100.01033174
_cell_angle_beta   109.68082471
_cell_angle_gamma   103.70893891
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La20Cu9O40
_chemical_formula_sum   'La20 Cu9 O40'
_cell_volume   952.23315590
_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  0.27669800  0.78606900  0.71270000  1.0
  La  La1  1  0.07941000  0.38632100  0.91102900  1.0
  La  La2  1  0.12220800  0.01434400  0.88883800  1.0
  La  La3  1  0.32640900  0.41774800  0.68115500  1.0
  La  La4  1  0.92059000  0.61367900  0.08897100  1.0
  La  La5  1  0.70338500  0.70271200  0.77089600  1.0
  La  La6  1  0.50999400  0.31020000  0.98007400  1.0
  La  La7  1  0.12006000  0.50976000  0.38352400  1.0
  La  La8  1  0.90850700  0.11020200  0.57966500  1.0
  La  La9  1  0.31175800  0.91124800  0.18127700  1.0
  La  La10  1  0.49000600  0.68980000  0.01992600  1.0
  La  La11  1  0.29661500  0.29728800  0.22910400  1.0
  La  La12  1  0.09149300  0.88979800  0.42033500  1.0
  La  La13  1  0.87994000  0.49024000  0.61647600  1.0
  La  La14  1  0.68824200  0.08875200  0.81872300  1.0
  La  La15  1  0.67359100  0.58225200  0.31884500  1.0
  La  La16  1  0.48001300  0.19610400  0.51147600  1.0
  La  La17  1  0.87779200  0.98565600  0.11116200  1.0
  La  La18  1  0.51998700  0.80389600  0.48852400  1.0
  La  La19  1  0.72330200  0.21393100  0.28730000  1.0
  Cu  Cu20  1  0.29945100  0.09988800  0.69895600  1.0
  Cu  Cu21  1  0.09949300  0.69937100  0.89976100  1.0
  Cu  Cu22  1  0.90091400  0.80053700  0.59992700  1.0
  Cu  Cu23  1  0.29926300  0.60022400  0.19982000  1.0
  Cu  Cu24  1  0.70073700  0.39977600  0.80018000  1.0
  Cu  Cu25  1  0.09908600  0.19946300  0.40007300  1.0
  Cu  Cu26  1  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu27  1  0.90050700  0.30062900  0.10023900  1.0
  Cu  Cu28  1  0.70054900  0.90011200  0.30104400  1.0
  O  O29  1  0.09283200  0.95519900  0.65404200  1.0
  O  O30  1  0.99410200  0.75628700  0.75355900  1.0
  O  O31  1  0.18821300  0.54525000  0.77489900  1.0
  O  O32  1  0.98536100  0.14477500  0.97331600  1.0
  O  O33  1  0.41002000  0.65689500  0.62718000  1.0
  O  O34  1  0.21176000  0.25247400  0.82578700  1.0
  O  O35  1  0.01463900  0.85522500  0.02668400  1.0
  O  O36  1  0.10509700  0.44437200  0.14559300  1.0
  O  O37  1  0.40446100  0.04401000  0.84564200  1.0
  O  O38  1  0.00589800  0.24371300  0.24644100  1.0
  O  O39  1  0.20541800  0.64348500  0.04697600  1.0
  O  O40  1  0.60737100  0.44356000  0.65021100  1.0
  O  O41  1  0.90716800  0.04480100  0.34595800  1.0
  O  O42  1  0.30441000  0.84411300  0.94535600  1.0
  O  O43  1  0.50473300  0.24509300  0.74505100  1.0
  O  O44  1  0.76585600  0.94114400  0.69565000  1.0
  O  O45  1  0.36584900  0.14028400  0.09553500  1.0
  O  O46  1  0.96332900  0.33995400  0.49584500  1.0
  O  O47  1  0.56614900  0.54044800  0.89662000  1.0
  O  O48  1  0.16465500  0.74116300  0.29415800  1.0
  O  O49  1  0.03667100  0.66004600  0.50415500  1.0
  O  O50  1  0.43385100  0.45955200  0.10338000  1.0
  O  O51  1  0.83534500  0.25883700  0.70584200  1.0
  O  O52  1  0.23414400  0.05885600  0.30435000  1.0
  O  O53  1  0.63415100  0.85971600  0.90446500  1.0
  O  O54  1  0.89490300  0.55562800  0.85440700  1.0
  O  O55  1  0.49526700  0.75490700  0.25494900  1.0
  O  O56  1  0.69559000  0.15588700  0.05464400  1.0
  O  O57  1  0.39262900  0.55644000  0.34978900  1.0
  O  O58  1  0.59553900  0.95599000  0.15435800  1.0
  O  O59  1  0.28909000  0.35062500  0.45158400  1.0
  O  O60  1  0.19525200  0.15706500  0.55368500  1.0
  O  O61  1  0.79458200  0.35651500  0.95302400  1.0
  O  O62  1  0.78824000  0.74752600  0.17421300  1.0
  O  O63  1  0.38590800  0.94318200  0.57460800  1.0
  O  O64  1  0.58998000  0.34310500  0.37282000  1.0
  O  O65  1  0.81178700  0.45475000  0.22510100  1.0
  O  O66  1  0.61409200  0.05681800  0.42539200  1.0
  O  O67  1  0.71091000  0.64937500  0.54841600  1.0
  O  O68  1  0.80474800  0.84293500  0.44631500  1.0

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