La2Cu2O5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1076053 · Space group: Ima2 (#46)

Materials Project API

Basic Information

Formula

La2Cu2O5

MP-ID

mp-1076053

Elements

Sites

Density

6.6881

g/cm³

Volume

240.78

Å³

Cell a

8.9434

Cell b

8.9434

Cell c

8.9434

α Angle

145.06

β Angle

143.78

γ Angle

51.21

Space Group

Ima2

Point Group

mm2

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
10.97	8.0653	6.4	(1,1,-1)
22.04	4.0326	5.6	(2,2,-2)
23.01	3.8651	1.6	(1,2,-2)
23.03	3.8624	12.2	(1,-1,0)
25.57	3.4835	1.6	(2,0,-1)
32.08	2.7904	1.3	(2,3,-3)
32.09	2.7894	100.0	(3,1,-2)
32.20	2.7800	30.8	(1,-1,1)
33.33	2.6884	1.2	(3,3,-3)
33.37	2.6848	30.3	(1,-1,-1)
39.37	2.2888	6.9	(1,3,-3)
40.36	2.2348	6.9	(3,1,-3)
40.90	2.2065	7.8	(4,2,-3)
44.96	2.0163	14.5	(4,4,-4)
47.02	1.9326	2.1	(2,4,-4)
47.06	1.9312	27.1	(2,-2,0)
47.88	1.8997	2.2	(4,2,-4)
48.47	1.8781	1.4	(3,-1,-1)
51.10	1.7874	1.6	(5,3,-4)
52.21	1.7522	1.6	(0,3,-3)
52.21	1.7519	1.7	(2,-2,1)
52.54	1.7418	3.1	(4,0,-2)
53.81	1.7037	1.5	(2,-2,-1)
56.37	1.6322	9.8	(3,5,-5)

Get direct link

Energy Properties

Formation Energy/atom

-2.48233

eV/atom

Energy/atom

-7.23902

eV/atom

Energy above Hull

0.0934

eV/atom

Uncorrected Energy

-6.8574

eV/atom

Volume/atom

13.38

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0620

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004410

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9950

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2727

J/mol·K

Ω Parameter

1.1371

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.477%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0002

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.346

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9057

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.481

Family

O-rich Multi-Component

Matrix Element

O · 0.556

Related Tasks

Related computation task IDs (2)

aaacjfvy aaacykxp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076053

Reference Citation

The crystal structure and related material properties of La2Cu2O5 were obtained from the Materials Project database (MP-ID: mp-1076053, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_La2Cu2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.94342395
_cell_length_b   8.94342395
_cell_length_c   8.94342395
_cell_angle_alpha   145.06155881
_cell_angle_beta   143.78021111
_cell_angle_gamma   51.20585973
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Cu2O5
_chemical_formula_sum   'La4 Cu4 O10'
_cell_volume   240.78285648
_cell_formula_units_Z   2
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  0.87433900  0.38079700  0.48281200  1.0
  La  La1  1  0.12566100  0.60847300  0.50645800  1.0
  La  La2  1  0.39798500  0.88079700  0.50645800  1.0
  La  La3  1  0.60201500  0.10847300  0.48281200  1.0
  Cu  Cu4  1  0.00000000  0.99004400  0.99004400  1.0
  Cu  Cu5  1  0.50000000  0.49004400  0.99004400  1.0
  Cu  Cu6  1  0.78490700  0.77219300  0.05710000  1.0
  Cu  Cu7  1  0.21509300  0.27219300  0.98728600  1.0
  O  O8  1  0.75682100  0.75447900  0.48806800  1.0
  O  O9  1  0.24317900  0.73124700  0.99765800  1.0
  O  O10  1  0.76641100  0.25447900  0.99765800  1.0
  O  O11  1  0.23358900  0.23124700  0.48806800  1.0
  O  O12  1  0.80224100  0.83372900  0.90992500  1.0
  O  O13  1  0.19775900  0.10768500  0.03148800  1.0
  O  O14  1  0.42380400  0.33372900  0.03148800  1.0
  O  O15  1  0.57619600  0.60768500  0.90992500  1.0
  O  O16  1  0.85090100  0.15735500  0.50825600  1.0
  O  O17  1  0.14909900  0.65735500  0.30645400  1.0

Get direct link