MnReO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-31906 · Space group: P2/c (#13)

Materials Project API

Basic Information

Formula

MnReO4

MP-ID

mp-31906

Elements

Sites

Density

7.0823

g/cm³

Volume

286.18

Å³

Cell a

5.7342

Cell b

6.8914

Cell c

7.2577

α Angle

86.26

β Angle

89.56

γ Angle

90.13

Space Group

P2/c

Point Group

2/m

Crystal System

Monoclinic

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
15.45	5.7340	39.7	(1,0,0)
18.36	4.8316	100.0	(0,1,-1)
23.15	3.8414	44.9	(1,1,1)
23.24	3.8280	45.7	(1,-1,-1)
24.00	3.7081	47.5	(1,-1,1)
24.17	3.6817	49.6	(1,1,-1)
29.06	3.0726	81.5	(1,0,2)
29.27	3.0508	79.3	(1,0,-2)
30.27	2.9525	73.1	(1,-2,0)
30.35	2.9452	71.4	(1,2,0)
31.20	2.8670	22.7	(2,0,0)
34.79	2.5789	52.1	(0,2,2)
35.78	2.5096	31.8	(2,1,1)
35.89	2.5022	31.4	(2,-1,-1)
36.32	2.4735	3.6	(2,-1,1)
36.56	2.4578	3.3	(2,1,-1)
37.22	2.4158	31.6	(0,2,-2)
38.22	2.3550	2.5	(1,2,2)
38.32	2.3489	2.1	(1,-2,-2)
38.72	2.3257	26.8	(0,1,3)
39.96	2.2564	2.9	(2,0,2)
40.28	2.2392	2.9	(2,0,-2)
40.41	2.2321	3.2	(1,-2,2)
40.49	2.2276	3.9	(0,3,1)

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Energy Properties

Formation Energy/atom

-2.06250

eV/atom

Energy/atom

-8.96283

eV/atom

Energy above Hull

0.0594

eV/atom

Uncorrected Energy

-8.2268

eV/atom

Volume/atom

11.92

Å³

c/a Ratio

1.2657

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

AFM

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

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

2.9595

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.552%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8147

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.111

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.586

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (5)

aaacwsux aaadmykc aaadrmja aaaetwzc aaafwzno

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31906

Reference Citation

The crystal structure and related material properties of MnReO4 were obtained from the Materials Project database (MP-ID: mp-31906, 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_MnReO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73419018
_cell_length_b   6.89144320
_cell_length_c   7.25773250
_cell_angle_alpha   86.25657868
_cell_angle_beta   89.55676937
_cell_angle_gamma   90.13309705
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnReO4
_chemical_formula_sum   'Mn4 Re4 O16'
_cell_volume   286.18106967
_cell_formula_units_Z   4
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  0.67549900  0.87449400  0.37604500  1.0
  Mn  Mn1  1  0.32452300  0.12553100  0.62393200  1.0
  Mn  Mn2  1  0.67548700  0.37447200  0.87606700  1.0
  Mn  Mn3  1  0.32451700  0.62551700  0.12394900  1.0
  Re  Re4  1  0.16746700  0.62399700  0.62535500  1.0
  Re  Re5  1  0.16740800  0.12397100  0.12531700  1.0
  Re  Re6  1  0.83258300  0.87601300  0.87464500  1.0
  Re  Re7  1  0.83265600  0.37603300  0.37468000  1.0
  O  O8  1  0.36888900  0.42662800  0.68781900  1.0
  O  O9  1  0.36892300  0.92657400  0.18780800  1.0
  O  O10  1  0.36950700  0.32482800  0.06267400  1.0
  O  O11  1  0.36948300  0.82478100  0.56269900  1.0
  O  O12  1  0.63110600  0.57341800  0.31218500  1.0
  O  O13  1  0.63108600  0.07335600  0.81219500  1.0
  O  O14  1  0.63051600  0.67521100  0.93728000  1.0
  O  O15  1  0.63051900  0.17518200  0.43733000  1.0
  O  O16  1  0.89703500  0.42513700  0.63091500  1.0
  O  O17  1  0.89701000  0.92507700  0.13084800  1.0
  O  O18  1  0.89660900  0.32259800  0.11744300  1.0
  O  O19  1  0.89661800  0.82263600  0.61745400  1.0
  O  O20  1  0.10333300  0.67738700  0.88257500  1.0
  O  O21  1  0.10336200  0.17741300  0.38258900  1.0
  O  O22  1  0.10295400  0.57490400  0.36913600  1.0
  O  O23  1  0.10291100  0.07484100  0.86906800  1.0

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