Zr2Mn3Re

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201474 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Zr2Mn3Re

MP-ID

mp-3201474

Elements

Sites

Density

9.3442

g/cm³

Volume

94.80

Å³

Cell a

5.0575

Cell b

5.0575

Cell c

5.0575

α Angle

61.62

β Angle

61.62

γ Angle

61.62

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
21.09	4.2125	34.9	(1,0,0)
21.79	4.0781	19.8	(1,1,1)
24.61	3.6180	22.0	(1,1,0)
24.61	3.6180	11.0	(0,1,1)
34.63	2.5905	29.0	(1,0,-1)
34.63	2.5905	58.0	(1,-1,0)
35.52	2.5273	1.9	(2,1,1)
40.90	2.2066	2.4	(1,1,-1)
40.90	2.2066	4.8	(1,-1,1)
41.29	2.1866	25.0	(2,1,0)
41.29	2.1866	100.0	(2,0,1)
41.29	2.1866	25.0	(0,2,1)
42.06	2.1482	23.4	(2,2,1)
42.06	2.1482	46.8	(2,1,2)
42.94	2.1063	39.5	(2,0,0)
42.94	2.1063	19.7	(0,2,0)
44.43	2.0391	18.2	(2,2,2)
50.45	1.8090	2.7	(2,2,0)
50.45	1.8090	5.4	(2,0,2)
54.64	1.6798	2.9	(2,0,-1)
54.64	1.6798	1.9	(2,-1,0)
55.58	1.6536	1.8	(3,1,1)
55.58	1.6536	1.8	(1,1,3)
55.58	1.6536	1.8	(1,3,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.26358

eV/atom

Energy/atom

-23.92361

eV/atom

Energy above Hull

0.0193

eV/atom

Uncorrected Energy

-23.9236

eV/atom

Volume/atom

15.80

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.5142

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.047620

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

1.4466

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.601%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1906

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.889

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.670

Family

Mn-rich Multi-Component

Matrix Element

Mn · 0.500

Related Tasks

Related computation task IDs (1)

aaahadxq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201474

Reference Citation

The crystal structure and related material properties of Zr2Mn3Re were obtained from the Materials Project database (MP-ID: mp-3201474, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Zr2Mn3Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05753032
_cell_length_b   5.05752943
_cell_length_c   5.05752958
_cell_angle_alpha   61.62170843
_cell_angle_beta   61.62171232
_cell_angle_gamma   61.62169365
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Mn3Re
_chemical_formula_sum   'Zr2 Mn3 Re1'
_cell_volume   94.80167198
_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  0.62534080  0.62534080  0.62534080  1.0
  Zr  Zr1  1  0.37465920  0.37465920  0.37465920  1.0
  Mn  Mn2  1  0.00000000  0.50000000  0.00000000  1.0
  Mn  Mn3  1  0.50000000  0.00000000  0.00000000  1.0
  Mn  Mn4  1  0.00000000  0.00000000  0.50000000  1.0
  Re  Re5  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link