Zr9ScO20

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-674976 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Zr9ScO20

MP-ID

mp-674976

Elements

Sites

Density

5.6689

g/cm³

Volume

347.39

Å³

Cell a

6.3860

Cell b

7.3599

Cell c

8.1260

α Angle

77.10

β Angle

75.37

γ Angle

72.19

Space Group

Point Group

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
11.40	7.7632	1.9	(0,0,1)
12.79	6.9188	1.7	(0,1,0)
14.87	5.9589	1.3	(1,0,0)
15.75	5.6268	1.2	(0,1,1)
16.86	5.2583	1.2	(1,0,1)
16.87	5.2543	1.2	(1,1,0)
18.48	4.8012	1.0	(0,1,-1)
24.76	3.5954	1.0	(1,0,2)
29.86	2.9925	100.0	(1,2,2)
29.86	2.9920	99.9	(1,0,-2)
29.90	2.9888	99.8	(0,2,-1)
29.91	2.9872	99.6	(2,0,1)
34.13	2.6271	31.2	(2,2,0)
34.84	2.5754	25.3	(1,-2,-1)
34.95	2.5672	25.0	(1,0,3)
42.43	2.1305	1.2	(2,3,2)
42.44	2.1301	1.2	(2,1,-2)
42.45	2.1293	1.3	(1,3,-1)
42.48	2.1282	1.4	(3,1,1)
49.55	1.8396	39.1	(1,4,1)
49.58	1.8386	38.9	(3,0,-1)
49.65	1.8363	38.8	(1,2,-3)
49.66	1.8359	38.7	(3,2,3)
50.12	1.8201	40.1	(0,2,4)

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Energy Properties

Formation Energy/atom

-3.69517

eV/atom

Energy/atom

-9.76920

eV/atom

Energy above Hull

0.0678

eV/atom

Uncorrected Energy

-9.3112

eV/atom

Volume/atom

11.58

Å³

c/a Ratio

1.2725

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.9263

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002670

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7449

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1929

J/mol·K

Ω Parameter

10.2109

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.574%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9933

smaller = more stable mixing

VEC

3.967

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.446

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6780

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.621

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (2)

aaacbxxp aaaeawfe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-674976

Reference Citation

The crystal structure and related material properties of Zr9ScO20 were obtained from the Materials Project database (MP-ID: mp-674976, 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_Zr9ScO20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38604300
_cell_length_b   7.35989203
_cell_length_c   8.12595694
_cell_angle_alpha   77.10475125
_cell_angle_beta   75.36839551
_cell_angle_gamma   72.19285739
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr9ScO20
_chemical_formula_sum   'Zr9 Sc1 O20'
_cell_volume   347.39292106
_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
  Zr  Zr0  1  0.99942700  0.00172200  0.99865300  1.0
  Zr  Zr1  1  0.39985400  0.59888800  0.20174100  1.0
  Zr  Zr2  1  0.00009700  0.49851900  0.99492600  1.0
  Zr  Zr3  1  0.80029000  0.20018100  0.40250100  1.0
  Zr  Zr4  1  0.39804100  0.10066900  0.20561000  1.0
  Zr  Zr5  1  0.20067500  0.80023900  0.59933000  1.0
  Zr  Zr6  1  0.80615200  0.69604500  0.40025900  1.0
  Zr  Zr7  1  0.60102900  0.39924300  0.79770500  1.0
  Zr  Zr8  1  0.59423500  0.90431500  0.79930600  1.0
  Sc  Sc9  1  0.20055200  0.29999800  0.59964700  1.0
  O  O10  1  0.37533600  0.91741300  0.04360600  1.0
  O  O11  1  0.77572300  0.51772300  0.23949700  1.0
  O  O12  1  0.32278400  0.38239700  0.05975000  1.0
  O  O13  1  0.02361100  0.18308100  0.15865800  1.0
  O  O14  1  0.17238200  0.11521200  0.44365800  1.0
  O  O15  1  0.42646100  0.78307700  0.35854200  1.0
  O  O16  1  0.72623300  0.98163300  0.25806100  1.0
  O  O17  1  0.57625900  0.71731100  0.64060300  1.0
  O  O18  1  0.07624200  0.71718000  0.14084400  1.0
  O  O19  1  0.82220900  0.38845100  0.55542900  1.0
  O  O20  1  0.12952600  0.58418200  0.45728300  1.0
  O  O21  1  0.47814500  0.31438400  0.33808700  1.0
  O  O22  1  0.97342300  0.31463100  0.84130600  1.0
  O  O23  1  0.22858500  0.97828400  0.76121700  1.0
  O  O24  1  0.52743000  0.18543200  0.65739100  1.0
  O  O25  1  0.87441600  0.91577400  0.54187600  1.0
  O  O26  1  0.62281200  0.58288300  0.95806600  1.0
  O  O27  1  0.92154200  0.78473100  0.85873000  1.0
  O  O28  1  0.27282900  0.51944200  0.74584900  1.0
  O  O29  1  0.67369100  0.11696400  0.94186500  1.0

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