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Zr2Mn3Re

High-Entropy Materials HEA Traditional Materials TRA

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

Basic Information

Formula
Zr2Mn3Re
MP-ID
mp-3201474
Elements
3
Sites
6
Density
9.3442
g/cm³
Volume
94.80
ų
Cell a
5.0575
Å
Cell b
5.0575
Å
Cell c
5.0575
Å
α Angle
61.62
°
β Angle
61.62
°
γ Angle
61.62
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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)
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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
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
4.5142
μB
Mag. Ordering
FiM
Mag. Sites
6
Magnetization/Volume
0.047620
μB/ų

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
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.670
Family
Mn-rich Multi-Component
Matrix Element
Mn · 0.500

Related Tasks

Related computation task IDs (1)

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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
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