ScCrO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-754160 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

ScCrO4

MP-ID

mp-754160

Elements

Sites

Density

3.3034

g/cm³

Volume

323.62

Å³

Cell a

5.1465

Cell b

9.5506

Cell c

6.6324

α Angle

90.07

β Angle

89.93

γ Angle

96.92

Space Group

Cmcm

Point Group

mmm

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
18.71	4.7426	9.7	(1,-1,0)
18.72	4.7405	9.8	(0,2,0)
20.72	4.2869	29.9	(1,1,0)
23.04	3.8606	62.2	(1,-1,1)
23.05	3.8585	61.9	(0,2,-1)
23.07	3.8551	62.4	(1,-1,-1)
23.07	3.8548	62.5	(0,2,1)
24.72	3.6011	78.2	(1,1,1)
24.73	3.5995	78.2	(1,1,-1)
26.89	3.3162	3.4	(0,0,2)
31.44	2.8455	100.0	(1,-3,0)
32.93	2.7197	54.0	(1,-1,2)
32.95	2.7186	54.2	(0,2,-2)
32.98	2.7160	54.2	(0,2,2)
32.98	2.7158	54.3	(1,-1,-2)
35.13	2.5545	59.8	(2,0,0)
35.15	2.5535	59.7	(1,3,0)
37.72	2.3847	1.1	(2,0,1)
37.75	2.3832	1.1	(1,3,-1)
37.75	2.3829	1.1	(2,0,-1)
37.75	2.3827	1.1	(1,3,1)
37.94	2.3713	5.5	(2,-2,0)
37.96	2.3702	5.5	(0,4,0)
40.37	2.2340	8.1	(2,-2,1)

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Energy Properties

Formation Energy/atom

-2.62101

eV/atom

Energy/atom

-8.58391

eV/atom

Energy above Hull

0.0709

eV/atom

Uncorrected Energy

-7.7927

eV/atom

Volume/atom

13.48

Å³

c/a Ratio

1.2887

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012360

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

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

2.9705

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.703%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9139

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.705

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.578

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (3)

aaabzfuw aaadvebf aaadyziv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-754160

Reference Citation

The crystal structure and related material properties of ScCrO4 were obtained from the Materials Project database (MP-ID: mp-754160, 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_ScCrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14650764
_cell_length_b   9.55057661
_cell_length_c   6.63242010
_cell_angle_alpha   90.06583651
_cell_angle_beta   89.92997035
_cell_angle_gamma   96.92462914
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCrO4
_chemical_formula_sum   'Sc4 Cr4 O16'
_cell_volume   323.61911863
_cell_formula_units_Z   4
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  0.00198500  0.00019500  0.99891300  1.0
  Sc  Sc1  1  0.49775000  0.50203000  0.99943600  1.0
  Sc  Sc2  1  0.00273800  0.99866900  0.49990800  1.0
  Sc  Sc3  1  0.50074400  0.49994400  0.50150500  1.0
  Cr  Cr4  1  0.03586900  0.67865700  0.24993800  1.0
  Cr  Cr5  1  0.46892800  0.82312000  0.74989500  1.0
  Cr  Cr6  1  0.53866900  0.17945100  0.24971500  1.0
  Cr  Cr7  1  0.96188200  0.32035500  0.75037300  1.0
  O  O8  1  0.66044200  0.39186400  0.75194200  1.0
  O  O9  1  0.16304800  0.89622600  0.75079700  1.0
  O  O10  1  0.58224000  0.36597300  0.24866700  1.0
  O  O11  1  0.07602100  0.86651400  0.24758400  1.0
  O  O12  1  0.84012000  0.10770500  0.25073200  1.0
  O  O13  1  0.33755400  0.60527300  0.25342500  1.0
  O  O14  1  0.91606800  0.13329700  0.74831700  1.0
  O  O15  1  0.42807800  0.63411700  0.74912900  1.0
  O  O16  1  0.35843700  0.11934600  0.04840700  1.0
  O  O17  1  0.85898000  0.62457500  0.04559300  1.0
  O  O18  1  0.35891100  0.11789200  0.45048200  1.0
  O  O19  1  0.86611600  0.61882600  0.45517600  1.0
  O  O20  1  0.14302400  0.37985300  0.54939800  1.0
  O  O21  1  0.63232800  0.87551300  0.53971200  1.0
  O  O22  1  0.14034600  0.38195300  0.95129200  1.0
  O  O23  1  0.62972100  0.87865100  0.95966400  1.0

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