Zr3ScMo8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203186 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Zr3ScMo8

MP-ID

mp-3203186

Elements

Sites

Density

8.2430

g/cm³

Volume

218.80

Å³

Cell a

9.3093

Cell b

9.3093

Cell c

9.3093

α Angle

33.49

β Angle

33.49

γ Angle

33.49

Space Group

R3m

Point Group

Crystal System

Trigonal

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
10.08	8.7789	2.8	(1,1,1)
19.40	4.5753	2.2	(1,0,0)
20.23	4.3895	8.0	(2,2,2)
20.27	4.3813	23.8	(1,1,0)
23.43	3.7960	1.4	(2,1,1)
33.36	2.6861	17.3	(3,2,3)
33.36	2.6861	8.7	(3,3,2)
33.41	2.6823	25.9	(1,0,-1)
39.32	2.2912	40.1	(3,4,3)
39.32	2.2912	20.1	(4,3,3)
39.37	2.2888	100.0	(3,1,2)
39.37	2.2888	20.0	(3,2,1)
39.39	2.2876	20.0	(0,2,0)
39.39	2.2876	39.9	(2,0,0)
41.13	2.1947	28.1	(4,4,4)
41.21	2.1906	27.9	(2,0,2)
41.21	2.1906	55.8	(2,2,0)
47.93	1.8980	12.1	(2,4,2)
47.93	1.8980	6.1	(4,2,2)
52.48	1.7437	1.2	(5,4,5)
52.53	1.7421	1.2	(4,2,4)
52.58	1.7406	2.4	(2,-1,1)
52.58	1.7406	1.2	(2,1,-1)
59.59	1.5515	1.5	(5,5,6)

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Energy Properties

Formation Energy/atom

-0.10517

eV/atom

Energy/atom

-24.12381

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.1238

eV/atom

Volume/atom

18.23

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mo · 0.667

Element Family

4d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8240

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8504

J/mol·K

Ω Parameter

5.8096

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.942%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3878

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.082

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7500

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.805

Family

Mo-rich Multi-Component

Matrix Element

Mo · 0.667

Related Tasks

Related computation task IDs (1)

aaahaglm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203186

Reference Citation

The crystal structure and related material properties of Zr3ScMo8 were obtained from the Materials Project database (MP-ID: mp-3203186, 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_Zr3ScMo8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.30926079
_cell_length_b   9.30926116
_cell_length_c   9.30926172
_cell_angle_alpha   33.49273920
_cell_angle_beta   33.49273372
_cell_angle_gamma   33.49274197
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3ScMo8
_chemical_formula_sum   'Zr3 Sc1 Mo8'
_cell_volume   218.80394930
_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  0.62490898  0.62490898  0.62490898  1.0
  Zr  Zr1  1  0.00008335  0.00008335  0.00008335  1.0
  Zr  Zr2  1  0.49991368  0.49991368  0.49991368  1.0
  Sc  Sc3  1  0.12514966  0.12514966  0.12514966  1.0
  Mo  Mo4  1  0.56262816  0.06251214  0.56262816  1.0
  Mo  Mo5  1  0.06251897  0.56220378  0.06251897  1.0
  Mo  Mo6  1  0.06251214  0.56262816  0.56262816  1.0
  Mo  Mo7  1  0.56220378  0.06251897  0.06251897  1.0
  Mo  Mo8  1  0.81252835  0.81252835  0.81252835  1.0
  Mo  Mo9  1  0.31240581  0.31240581  0.31240581  1.0
  Mo  Mo10  1  0.56262816  0.56262816  0.06251214  1.0
  Mo  Mo11  1  0.06251897  0.06251897  0.56220378  1.0

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