Sc13Cu13O33

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-686085 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Sc13Cu13O33

MP-ID

mp-686085

Elements

Sites

Density

4.5416

g/cm³

Volume

708.77

Å³

Cell a

5.9640

Cell b

5.9640

Cell c

36.2587

α Angle

87.87

β Angle

87.87

γ Angle

33.37

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Monoclinic C

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
2.44	36.2313	3.3	(0,0,1)
4.88	18.1157	2.1	(0,0,2)
15.81	5.6058	5.1	(1,1,-1)
30.88	2.8957	16.6	(1,0,6)
31.93	2.8029	40.5	(2,2,-2)
32.12	2.7870	9.4	(0,0,13)
32.48	2.7566	100.0	(1,0,-7)
33.02	2.7129	50.7	(1,1,12)
37.13	2.4214	28.5	(2,1,5)
38.76	2.3234	13.7	(1,1,-14)
48.65	1.8715	1.6	(3,2,4)
48.73	1.8686	5.2	(3,3,-3)
53.52	1.7123	15.1	(3,3,10)
53.52	1.7121	18.9	(1,-1,0)
54.04	1.6971	27.2	(3,2,-9)
55.47	1.6566	31.1	(1,0,19)
63.36	1.4679	14.0	(4,3,3)
63.69	1.4611	10.0	(3,1,-2)
63.80	1.4588	2.0	(1,-1,13)
64.34	1.4479	12.5	(2,0,12)
64.66	1.4415	8.8	(3,2,17)
65.26	1.4297	6.3	(3,3,-16)
66.22	1.4112	8.3	(2,1,-21)
66.75	1.4014	3.8	(4,4,-4)

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Energy Properties

Formation Energy/atom

-2.49779

eV/atom

Energy/atom

-7.56379

eV/atom

Energy above Hull

0.1080

eV/atom

Uncorrected Energy

-7.1795

eV/atom

Volume/atom

12.01

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1916

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000270

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.559

Element Family

Metalloid-Nonmetal

Solute Fraction

0.441

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9915

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2437

J/mol·K

Ω Parameter

0.8614

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.822%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9163

smaller = more stable mixing

VEC

5.322

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.982

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9025

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.474

Family

O-rich Multi-Component

Matrix Element

O · 0.559

Related Tasks

Related computation task IDs (2)

aaacbjog aaacfdbn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-686085

Reference Citation

The crystal structure and related material properties of Sc13Cu13O33 were obtained from the Materials Project database (MP-ID: mp-686085, 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

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Sc13Cu13O33
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96404422
_cell_length_b   5.96404422
_cell_length_c   36.25867887
_cell_angle_alpha   87.86782069
_cell_angle_beta   87.86782069
_cell_angle_gamma   33.36506050
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc13Cu13O33
_chemical_formula_sum   'Sc13 Cu13 O33'
_cell_volume   708.77123195
_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
  Sc  Sc0  1  0.72333700  0.72333700  0.96086800  1.0
  Sc  Sc1  1  0.18831000  0.18831000  0.88491300  1.0
  Sc  Sc2  1  0.67215900  0.67215900  0.80720400  1.0
  Sc  Sc3  1  0.10542300  0.10542300  0.73168000  1.0
  Sc  Sc4  1  0.59450400  0.59450400  0.65350800  1.0
  Sc  Sc5  1  0.02849200  0.02849200  0.57754900  1.0
  Sc  Sc6  1  0.51818600  0.51818600  0.49935700  1.0
  Sc  Sc7  1  0.95370600  0.95370600  0.42319700  1.0
  Sc  Sc8  1  0.41847900  0.41847900  0.34760700  1.0
  Sc  Sc9  1  0.90126900  0.90126900  0.27009000  1.0
  Sc  Sc10  1  0.35126700  0.35126700  0.19277600  1.0
  Sc  Sc11  1  0.81473600  0.81473600  0.11493300  1.0
  Sc  Sc12  1  0.28034500  0.28034500  0.03686000  1.0
  Cu  Cu13  1  0.99656000  0.99656000  0.00397200  1.0
  Cu  Cu14  1  0.45574200  0.45574200  0.92082700  1.0
  Cu  Cu15  1  0.92682900  0.92682900  0.84574300  1.0
  Cu  Cu16  1  0.38111000  0.38111000  0.77329000  1.0
  Cu  Cu17  1  0.84716700  0.84716700  0.69056200  1.0
  Cu  Cu18  1  0.77046200  0.77046200  0.53649800  1.0
  Cu  Cu19  1  0.30349000  0.30349000  0.61880600  1.0
  Cu  Cu20  1  0.22833200  0.22833200  0.46481200  1.0
  Cu  Cu21  1  0.68609400  0.68609400  0.38289800  1.0
  Cu  Cu22  1  0.15549600  0.15549600  0.30773700  1.0
  Cu  Cu23  1  0.61304200  0.61304200  0.23278100  1.0
  Cu  Cu24  1  0.53756700  0.53756700  0.07936400  1.0
  Cu  Cu25  1  0.07369600  0.07369600  0.15609100  1.0
  O  O26  1  0.15687300  0.15687300  0.99164000  1.0
  O  O27  1  0.61463600  0.61463600  0.91536700  1.0
  O  O28  1  0.08905900  0.08905900  0.83809400  1.0
  O  O29  1  0.29842300  0.29842300  0.93128400  1.0
  O  O30  1  0.54145600  0.54145600  0.76244900  1.0
  O  O31  1  0.76637200  0.76637200  0.85819900  1.0
  O  O32  1  0.87343800  0.87343800  0.79265100  1.0
  O  O33  1  0.00928800  0.00928800  0.68420500  1.0
  O  O34  1  0.21913000  0.21913000  0.77527800  1.0
  O  O35  1  0.46408100  0.46408100  0.60824400  1.0
  O  O36  1  0.68771400  0.68771400  0.70409000  1.0
  O  O37  1  0.79541500  0.79541500  0.63789200  1.0
  O  O38  1  0.93265900  0.93265900  0.52993500  1.0
  O  O39  1  0.14138100  0.14138100  0.62136300  1.0
  O  O40  1  0.38920300  0.38920300  0.45400100  1.0
  O  O41  1  0.61094600  0.61094600  0.54995700  1.0
  O  O42  1  0.71994400  0.71994400  0.48365800  1.0
  O  O43  1  0.84475000  0.84475000  0.37795100  1.0
  O  O44  1  0.06601100  0.06601100  0.46701300  1.0
  O  O45  1  0.31728300  0.31728300  0.30134100  1.0
  O  O46  1  0.52927700  0.52927700  0.39350300  1.0
  O  O47  1  0.77705800  0.77705800  0.22439500  1.0
  O  O48  1  0.99643900  0.99643900  0.32118300  1.0
  O  O49  1  0.10450000  0.10450000  0.25608200  1.0
  O  O50  1  0.23634700  0.23634700  0.14617100  1.0
  O  O51  1  0.44988500  0.44988500  0.24021800  1.0
  O  O52  1  0.56965300  0.56965300  0.17693200  1.0
  O  O53  1  0.70072700  0.70072700  0.06800900  1.0
  O  O54  1  0.91079900  0.91079900  0.16306100  1.0
  O  O55  1  0.03149300  0.03149300  0.09859800  1.0
  O  O56  1  0.37362600  0.37362600  0.08538000  1.0
  O  O57  1  0.48810300  0.48810300  0.01949000  1.0
  O  O58  1  0.83380700  0.83380700  0.00499500  1.0

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