Mn2FeWO6

High-Entropy Materials HEA

MP-ID: mp-1078277 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Mn2FeWO6

MP-ID

mp-1078277

Elements

Sites

Density

6.2816

g/cm³

Volume

117.78

Å³

Cell a

5.3523

Cell b

5.3523

Cell c

5.6647

α Angle

61.81

β Angle

61.81

γ Angle

60.00

Space Group

Point Group

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
18.69	4.7476	19.8	(0,0,1)
20.15	4.4077	52.2	(1,0,0)
22.89	3.8848	64.0	(1,1,0)
31.69	2.8237	100.0	(1,1,2)
33.49	2.6762	86.1	(1,-1,0)
37.04	2.4269	10.1	(1,0,2)
37.90	2.3738	4.5	(0,0,2)
38.62	2.3313	24.7	(1,-1,1)
39.39	2.2875	7.9	(2,0,1)
40.95	2.2038	6.7	(2,0,0)
46.77	1.9424	29.1	(2,0,2)
46.77	1.9424	14.6	(2,2,0)
48.89	1.8631	4.7	(1,1,3)
50.79	1.7978	4.8	(2,2,3)
51.46	1.7758	41.9	(2,1,3)
52.64	1.7389	7.8	(2,-1,0)
53.89	1.7012	10.5	(2,-1,1)
55.27	1.6620	7.9	(1,0,3)
55.27	1.6620	3.9	(1,1,-2)
58.74	1.5720	24.4	(2,-1,-1)
58.74	1.5720	12.2	(3,1,0)
59.86	1.5451	18.5	(3,0,1)
59.86	1.5451	9.2	(3,3,2)
60.56	1.5290	2.2	(2,0,3)

Get direct link

Energy Properties

Formation Energy/atom

-2.00245

eV/atom

Energy/atom

-8.94644

eV/atom

Energy above Hull

0.0303

eV/atom

Uncorrected Energy

-7.5312

eV/atom

Volume/atom

11.78

Å³

c/a Ratio

1.0584

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9999

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.050940

μB/Å³

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

33.4694

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.065%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8195

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.240

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadndmt aaaeukrg aaaeynox aaafaahg aaafxguf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078277

Reference Citation

The crystal structure and related material properties of Mn2FeWO6 were obtained from the Materials Project database (MP-ID: mp-1078277, 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_Mn2FeWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35229780
_cell_length_b   5.35229780
_cell_length_c   5.66465611
_cell_angle_alpha   61.80790210
_cell_angle_beta   61.80790210
_cell_angle_gamma   60.00000248
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2FeWO6
_chemical_formula_sum   'Mn2 Fe1 W1 O6'
_cell_volume   117.78266208
_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
  Mn  Mn0  1  0.21811400  0.21811400  0.34565800  1.0
  Mn  Mn1  1  0.71999600  0.71999600  0.84001200  1.0
  Fe  Fe2  1  0.50011200  0.50011200  0.49966400  1.0
  W  W3  1  0.00636800  0.00636800  0.98089600  1.0
  O  O4  1  0.79104500  0.12683100  0.71266100  1.0
  O  O5  1  0.12683100  0.36946300  0.71266100  1.0
  O  O6  1  0.36946300  0.79104500  0.71266100  1.0
  O  O7  1  0.88921100  0.65124000  0.19578100  1.0
  O  O8  1  0.65124000  0.26376800  0.19578100  1.0
  O  O9  1  0.26376800  0.88921100  0.19578100  1.0

Get direct link