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Mn2FeReO6

High-Entropy Materials HEA

MP-ID: mp-1105179 · Space group: P2_1/c (#14)

Basic Information

Formula
Mn2FeReO6
MP-ID
mp-1105179
Elements
4
Sites
20
Density
6.5705
g/cm³
Volume
226.40
ų
Cell a
5.3035
Å
Cell b
5.4274
Å
Cell c
7.8656
Å
α Angle
90.13
°
β Angle
89.95
°
γ Angle
90.09
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
19.85 4.4719 61.2 (0,1,-1)
19.90 4.4624 61.2 (0,1,1)
20.19 4.3991 40.6 (1,0,1)
20.20 4.3955 53.3 (1,0,-1)
22.61 3.9328 47.6 (0,0,2)
23.43 3.7963 47.1 (1,-1,0)
23.47 3.7901 47.1 (1,1,0)
26.04 3.4219 1.9 (1,-1,1)
26.09 3.4159 2.0 (1,-1,-1)
26.09 3.4156 1.6 (1,1,-1)
26.11 3.4131 2.2 (1,1,1)
32.75 2.7344 100.0 (1,-1,2)
32.80 2.7303 95.8 (1,1,-2)
32.83 2.7283 93.8 (1,-1,-2)
32.83 2.7278 97.8 (1,1,2)
33.01 2.7137 84.9 (0,2,0)
33.80 2.6517 83.9 (2,0,0)
37.73 2.3841 2.0 (2,-1,0)
37.78 2.3810 2.1 (2,1,0)
38.08 2.3629 6.4 (0,1,-3)
38.15 2.3588 6.5 (0,1,3)
38.28 2.3512 2.3 (1,0,3)
38.31 2.3495 24.2 (1,0,-3)
38.95 2.3123 12.1 (1,-2,1)
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Energy Properties

Formation Energy/atom
-1.89615
eV/atom
Energy/atom
-8.78915
eV/atom
Energy above Hull
0.0798
eV/atom
Uncorrected Energy
-7.8178
eV/atom
Volume/atom
11.32
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
20.0665
μB
Mag. Ordering
FiM
Mag. Sites
8
Magnetization/Volume
0.088630
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0889
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0531
J/mol·K
Ω Parameter
3.6735
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
38.819%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8547
smaller = more stable mixing
VEC
5.300
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.128
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7855
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1105179
Reference Citation

The crystal structure and related material properties of Mn2FeReO6 were obtained from the Materials Project database (MP-ID: mp-1105179, 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_Mn2FeReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.30349544
_cell_length_b   5.42740158
_cell_length_c   7.86561240
_cell_angle_alpha   90.12913042
_cell_angle_beta   89.94815445
_cell_angle_gamma   90.09328954
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2FeReO6
_chemical_formula_sum   'Mn4 Fe2 Re2 O12'
_cell_volume   226.40438935
_cell_formula_units_Z   2
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
  Mn  Mn0  1  0.00916000  0.04977300  0.76153800  1.0
  Mn  Mn1  1  0.51078300  0.45097200  0.25612900  1.0
  Mn  Mn2  1  0.99078200  0.95047500  0.23843700  1.0
  Mn  Mn3  1  0.48942700  0.54890200  0.74378200  1.0
  Fe  Fe4  1  0.00014700  0.49987400  0.99995000  1.0
  Fe  Fe5  1  0.49986100  0.99999800  0.49985100  1.0
  Re  Re6  1  0.99995000  0.50006700  0.49993000  1.0
  Re  Re7  1  0.50004000  0.99990100  0.99999500  1.0
  O  O8  1  0.16525400  0.79421700  0.57904000  1.0
  O  O9  1  0.66961200  0.70827500  0.07920700  1.0
  O  O10  1  0.83462800  0.20575100  0.42099900  1.0
  O  O11  1  0.33063400  0.29186800  0.92094700  1.0
  O  O12  1  0.19180300  0.81528900  0.94561400  1.0
  O  O13  1  0.69309800  0.68232300  0.44450200  1.0
  O  O14  1  0.80819500  0.18479600  0.05443100  1.0
  O  O15  1  0.30666000  0.31754300  0.55559500  1.0
  O  O16  1  0.62347500  0.92880700  0.77012300  1.0
  O  O17  1  0.12609700  0.56975900  0.27124300  1.0
  O  O18  1  0.37653400  0.07119600  0.22989600  1.0
  O  O19  1  0.87386000  0.43021600  0.72879200  1.0
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