Sc(CuO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-754841 · Space group: I4_1/amd (#141)

Materials Project API

Basic Information

Formula

Sc(CuO2)2

MP-ID

mp-754841

Elements

Sites

Density

4.4910

g/cm³

Volume

174.55

Å³

Cell a

6.7893

Cell b

6.7893

Cell c

6.7893

α Angle

130.96

β Angle

130.96

γ Angle

71.87

Space Group

I4_1/amd

Point Group

4/mmm

Crystal System

Tetragonal

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
17.69	5.0147	44.0	(1,0,-1)
27.65	3.2262	18.6	(2,0,-1)
29.07	3.0722	100.0	(2,1,-2)
31.76	2.8175	7.0	(1,-1,1)
32.58	2.7486	39.3	(2,2,-2)
35.81	2.5074	25.6	(2,0,-2)
36.58	2.4564	79.1	(2,-1,-1)
43.59	2.0765	7.3	(3,0,-2)
44.22	2.0484	24.7	(3,2,-3)
45.53	1.9923	27.3	(2,-2,0)
46.14	1.9675	4.0	(3,1,-3)
49.21	1.8515	1.1	(2,-1,-2)
54.10	1.6951	5.2	(3,-1,-2)
54.93	1.6716	10.6	(3,0,-3)
55.17	1.6648	2.6	(3,3,-4)
55.46	1.6568	2.1	(4,1,-3)
57.10	1.6131	62.0	(4,0,-2)
59.77	1.5473	23.6	(3,-2,-1)
60.25	1.5361	6.9	(4,2,-4)
61.27	1.5129	2.2	(4,3,-4)
64.86	1.4376	4.1	(4,-1,-2)
65.34	1.4282	5.0	(4,1,-4)
66.35	1.4088	18.1	(2,-2,2)
68.24	1.3743	8.4	(4,4,-4)

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Energy Properties

Formation Energy/atom

-1.87857

eV/atom

Energy/atom

-6.78181

eV/atom

Energy above Hull

0.1125

eV/atom

Uncorrected Energy

-6.3892

eV/atom

Volume/atom

12.47

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0014

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011470

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

0.9184

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.232%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8673

smaller = more stable mixing

VEC

5.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.870

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.487

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (3)

aaabzgvj aaaduplx aaaeaknz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-754841

Reference Citation

The crystal structure and related material properties of Sc(CuO2)2 were obtained from the Materials Project database (MP-ID: mp-754841, 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_Sc(CuO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78934376
_cell_length_b   6.78934376
_cell_length_c   6.78934376
_cell_angle_alpha   130.96239962
_cell_angle_beta   130.96239962
_cell_angle_gamma   71.87282497
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc(CuO2)2
_chemical_formula_sum   'Sc2 Cu4 O8'
_cell_volume   174.55401413
_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
  Sc  Sc0  1  0.00000000  0.00000000  0.00000000  1.0
  Sc  Sc1  1  0.75000000  0.25000000  0.50000000  1.0
  Cu  Cu2  1  0.87500000  0.62500000  0.25000000  1.0
  Cu  Cu3  1  0.37500000  0.62500000  0.75000000  1.0
  Cu  Cu4  1  0.37500000  0.12500000  0.75000000  1.0
  Cu  Cu5  1  0.37500000  0.62500000  0.25000000  1.0
  O  O6  1  0.11887700  0.39215700  0.27328000  1.0
  O  O7  1  0.63112300  0.40440400  0.77328000  1.0
  O  O8  1  0.15440400  0.88112300  0.27328000  1.0
  O  O9  1  0.60784300  0.88112300  0.72672000  1.0
  O  O10  1  0.11887700  0.84559600  0.72672000  1.0
  O  O11  1  0.63112300  0.85784300  0.22672000  1.0
  O  O12  1  0.59559600  0.36887700  0.22672000  1.0
  O  O13  1  0.14215700  0.36887700  0.77328000  1.0

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