Zr3ScMn8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202015 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Zr3ScMn8

MP-ID

mp-3202015

Elements

Sites

Density

6.3397

g/cm³

Volume

198.57

Å³

Cell a

8.7352

Cell b

8.7352

Cell c

8.7352

α Angle

35.28

β Angle

35.28

γ Angle

35.28

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
10.81	8.1831	9.6	(1,1,1)
19.70	4.5064	7.4	(1,0,0)
20.68	4.2945	2.0	(1,1,0)
21.72	4.0916	1.2	(2,2,2)
24.23	3.6728	1.5	(2,1,1)
24.23	3.6728	3.0	(1,2,1)
26.60	3.3508	2.2	(2,2,1)
26.60	3.3508	1.1	(2,1,2)
32.14	2.7854	2.1	(3,2,2)
33.87	2.6467	28.5	(1,0,-1)
33.87	2.6467	57.1	(1,-1,0)
35.19	2.5501	25.6	(3,3,2)
35.19	2.5501	51.2	(3,2,3)
35.65	2.5183	1.1	(2,1,0)
35.65	2.5183	2.2	(2,0,1)
40.02	2.2532	69.7	(2,0,0)
40.02	2.2532	34.9	(0,2,0)
40.60	2.2223	100.0	(3,2,1)
40.60	2.2223	100.0	(2,3,1)
41.74	2.1642	30.8	(4,3,3)
41.74	2.1642	61.6	(3,4,3)
42.08	2.1473	58.9	(2,2,0)
42.08	2.1473	29.4	(2,0,2)
44.28	2.0458	24.9	(4,4,4)

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Energy Properties

Formation Energy/atom

-0.21789

eV/atom

Energy/atom

-16.64410

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.6441

eV/atom

Volume/atom

16.55

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.5195

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.042900

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 0.667

Element Family

3d-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

1.4258

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.435%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1005

smaller = more stable mixing

VEC

5.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.148

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

Mn-rich Multi-Component

Matrix Element

Mn · 0.667

Related Tasks

Related computation task IDs (1)

aaahaesl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202015

Reference Citation

The crystal structure and related material properties of Zr3ScMn8 were obtained from the Materials Project database (MP-ID: mp-3202015, 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

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Raw CIF Data

# generated using pymatgen
data_Zr3ScMn8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.73517699
_cell_length_b   8.73517619
_cell_length_c   8.73517648
_cell_angle_alpha   35.27514014
_cell_angle_beta   35.27515074
_cell_angle_gamma   35.27514160
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3ScMn8
_chemical_formula_sum   'Zr3 Sc1 Mn8'
_cell_volume   198.57411885
_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  0.62525611  0.62525611  0.62525611  1.0
  Zr  Zr1  1  0.00021018  0.00021018  0.00021018  1.0
  Zr  Zr2  1  0.50038122  0.50038122  0.50038122  1.0
  Sc  Sc3  1  0.12530360  0.12530360  0.12530360  1.0
  Mn  Mn4  1  0.56235769  0.06138067  0.56235769  1.0
  Mn  Mn5  1  0.06258825  0.56283113  0.06258825  1.0
  Mn  Mn6  1  0.06138067  0.56235769  0.56235769  1.0
  Mn  Mn7  1  0.56283113  0.06258825  0.06258825  1.0
  Mn  Mn8  1  0.81233042  0.81233042  0.81233042  1.0
  Mn  Mn9  1  0.31241478  0.31241478  0.31241478  1.0
  Mn  Mn10  1  0.56235769  0.56235769  0.06138067  1.0
  Mn  Mn11  1  0.06258825  0.06258825  0.56283113  1.0

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