Mn3Fe2P6WO24
High-Entropy Materials HEAMP-ID: mp-771478 · Space group: R3 (#146)
Basic Information
Formula
Mn3Fe2P6WO24
MP-ID
mp-771478
Elements
5
Sites
36
Density
3.6393
g/cm³
Volume
470.05
ų
Cell a
8.6545
Å
Cell b
8.8023
Å
Cell c
8.8023
Å
α Angle
60.00
°
β Angle
59.43
°
γ Angle
59.43
°
Space Group
R3
Point Group
3
Crystal System
Trigonal
Bravais Lattice
hR
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.35 | 7.1661 | 30.6 | (0,1,0) |
| 12.64 | 7.0052 | 13.7 | (1,0,0) |
| 14.35 | 6.1703 | 17.3 | (1,1,0) |
| 20.18 | 4.4011 | 100.0 | (0,1,-1) |
| 20.53 | 4.3260 | 9.1 | (1,-1,0) |
| 20.53 | 4.3260 | 18.2 | (2,1,1) |
| 23.72 | 3.7503 | 7.7 | (1,2,0) |
| 23.88 | 3.7267 | 79.8 | (1,1,-1) |
| 24.18 | 3.6807 | 8.6 | (2,1,0) |
| 24.85 | 3.5831 | 11.3 | (0,2,0) |
| 25.43 | 3.5026 | 3.4 | (2,0,0) |
| 28.94 | 3.0852 | 15.6 | (2,2,0) |
| 31.34 | 2.8545 | 15.7 | (0,2,-1) |
| 31.69 | 2.8235 | 5.2 | (1,0,-2) |
| 32.04 | 2.7934 | 3.7 | (2,0,-1) |
| 32.22 | 2.7787 | 7.0 | (1,2,-1) |
| 32.67 | 2.7406 | 72.5 | (2,1,-1) |
| 35.32 | 2.5410 | 44.2 | (1,3,0) |
| 35.54 | 2.5263 | 13.4 | (1,1,-2) |
| 36.17 | 2.4836 | 2.9 | (3,1,0) |
| 37.66 | 2.3887 | 3.5 | (2,3,0) |
| 37.86 | 2.3765 | 5.1 | (2,2,-1) |
| 38.16 | 2.3585 | 1.8 | (3,2,0) |
| 41.01 | 2.2006 | 5.0 | (0,2,-2) |
Energy Properties
Formation Energy/atom
-2.37849
eV/atom
Energy/atom
-8.17371
eV/atom
Energy above Hull
0.0865
eV/atom
Uncorrected Energy
-7.3281
eV/atom
Volume/atom
13.06
ų
c/a Ratio
1.0171
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
22.9993
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.048930
μB/ų
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
0.167
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0361
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6144
J/mol·K
Ω Parameter
1.0618
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
35.784%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7064
smaller = more stable mixing
VEC
4.694
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.401
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6438
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-771478
Reference Citation
The crystal structure and related material properties of Mn3Fe2P6WO24 were obtained from the Materials Project database (MP-ID: mp-771478, 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
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Raw CIF Data
# generated using pymatgen
data_Mn3Fe2P6WO24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65446296
_cell_length_b 8.80228219
_cell_length_c 8.80228231
_cell_angle_alpha 60.00000272
_cell_angle_beta 59.43336634
_cell_angle_gamma 59.43336824
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3Fe2P6WO24
_chemical_formula_sum 'Mn3 Fe2 P6 W1 O24'
_cell_volume 470.04836625
_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 0.05671300 0.64776200 0.64776200 1.0
Mn Mn1 1 0.44218100 0.85260600 0.85260600 1.0
Mn Mn2 1 0.93799000 0.35400400 0.35400400 1.0
Fe Fe3 1 0.02795000 0.99068300 0.99068300 1.0
Fe Fe4 1 0.50236200 0.49921300 0.49921300 1.0
P P5 1 0.25020900 0.25298700 0.54825000 1.0
P P6 1 0.25020900 0.94855400 0.25298700 1.0
P P7 1 0.25020900 0.54825000 0.94855400 1.0
P P8 1 0.74202400 0.45768500 0.05505800 1.0
P P9 1 0.74202400 0.05505800 0.74523300 1.0
P P10 1 0.74202400 0.74523300 0.45768500 1.0
W W11 1 0.57221700 0.14259400 0.14259400 1.0
O O12 1 0.07300000 0.09509000 0.32673200 1.0
O O13 1 0.07300000 0.50517900 0.09509000 1.0
O O14 1 0.07300000 0.32673200 0.50517900 1.0
O O15 1 0.23277100 0.09356100 0.73787800 1.0
O O16 1 0.42635700 0.17505400 0.38134300 1.0
O O17 1 0.30539000 0.39874400 0.54240200 1.0
O O18 1 0.23277100 0.93579100 0.09356100 1.0
O O19 1 0.30539000 0.75346300 0.39874400 1.0
O O20 1 0.56317100 0.60575200 0.01323300 1.0
O O21 1 0.30539000 0.54240200 0.75346300 1.0
O O22 1 0.75319100 0.25410800 0.08144800 1.0
O O23 1 0.56317100 0.01323300 0.81784200 1.0
O O24 1 0.42635700 0.01724700 0.17505400 1.0
O O25 1 0.23277100 0.73787800 0.93579100 1.0
O O26 1 0.71219600 0.43598700 0.25483400 1.0
O O27 1 0.42635700 0.38134300 0.01724700 1.0
O O28 1 0.71219600 0.25483400 0.59698400 1.0
O O29 1 0.75319100 0.08144800 0.91125200 1.0
O O30 1 0.71219600 0.59698400 0.43598700 1.0
O O31 1 0.56317100 0.81784200 0.60575200 1.0
O O32 1 0.75319100 0.91125200 0.25410800 1.0
O O33 1 0.92855300 0.69158300 0.47492300 1.0
O O34 1 0.92855300 0.47492300 0.90493900 1.0
O O35 1 0.92855300 0.90493900 0.69158300 1.0
