Lu(CuO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-754674 · Space group: I4_1/a (#88)

Materials Project API

Basic Information

Formula

Lu(CuO2)2

MP-ID

mp-754674

Elements

Sites

Density

8.3817

g/cm³

Volume

145.04

Å³

Cell a

6.1400

Cell b

6.1401

Cell c

6.1396

α Angle

126.38

β Angle

126.39

γ Angle

79.26

Space Group

I4_1/a

Point Group

4/m

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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
18.56	4.7795	30.1	(0,1,0)
18.57	4.7793	30.2	(1,0,-1)
18.57	4.7789	30.1	(1,0,0)
18.57	4.7788	30.1	(0,1,-1)
29.62	3.0163	94.7	(0,2,-1)
29.62	3.0162	94.7	(2,0,-1)
29.62	3.0161	94.7	(1,1,0)
29.62	3.0160	94.7	(1,1,-2)
32.33	2.7693	51.5	(1,-1,-1)
32.33	2.7689	51.4	(1,-1,1)
32.68	2.7399	79.5	(1,2,-1)
32.69	2.7398	79.5	(2,1,-2)
32.69	2.7397	79.5	(2,1,-1)
32.69	2.7397	79.5	(1,2,-2)
37.53	2.3962	100.0	(1,-2,0)
37.54	2.3962	100.0	(2,-1,-1)
37.54	2.3960	50.3	(1,-2,1)
37.54	2.3960	50.3	(0,1,1)
37.54	2.3960	50.3	(2,-1,0)
37.54	2.3960	50.3	(1,0,-2)
37.54	2.3958	99.9	(1,0,1)
37.54	2.3958	99.9	(0,1,-2)
37.64	2.3897	30.8	(0,2,0)
37.64	2.3897	30.8	(2,0,-2)

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Energy Properties

Formation Energy/atom

-2.09938

eV/atom

Energy/atom

-6.74394

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.9167

eV/atom

Volume/atom

10.36

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9990

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013780

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

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.767%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8876

smaller = more stable mixing

VEC

5.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.536

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (3)

aaabzhoi aaadvfup aaagaadv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-754674

Reference Citation

The crystal structure and related material properties of Lu(CuO2)2 were obtained from the Materials Project database (MP-ID: mp-754674, 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_Lu(CuO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13994829
_cell_length_b   6.14005230
_cell_length_c   6.13961817
_cell_angle_alpha   126.37871011
_cell_angle_beta   126.38722108
_cell_angle_gamma   79.26265549
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu(CuO2)2
_chemical_formula_sum   'Lu2 Cu4 O8'
_cell_volume   145.04222597
_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
  Lu  Lu0  1  0.00000230  -0.00000431  -0.00000725  1.0
  Lu  Lu1  1  0.74999444  0.25000294  0.50000469  1.0
  Cu  Cu2  1  0.87500128  0.62499834  0.25000026  1.0
  Cu  Cu3  1  0.37499860  0.62500216  0.75000092  1.0
  Cu  Cu4  1  0.37499910  0.12499867  0.74999807  1.0
  Cu  Cu5  1  0.37500225  0.62500157  0.25000349  1.0
  O  O6  1  0.40475181  0.25523855  0.55378050  1.0
  O  O7  1  0.04856268  0.39906191  0.05380540  1.0
  O  O8  1  0.00529724  0.95152593  0.35057198  1.0
  O  O9  1  0.14903235  0.59527955  0.85058432  1.0
  O  O10  1  0.60094355  0.65472113  0.64940651  1.0
  O  O11  1  0.74471230  0.29845833  0.14943647  1.0
  O  O12  1  0.70145039  0.85096197  0.44621584  1.0
  O  O13  1  0.34525170  0.99475326  0.94619881  1.0

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