Cr2Fe3P6WO24
High-Entropy Materials HEAMP-ID: mp-774903 · Space group: R3 (#146)
Basic Information
Formula
Cr2Fe3P6WO24
MP-ID
mp-774903
Elements
5
Sites
36
Density
3.6702
g/cm³
Volume
463.84
ų
Cell a
8.6922
Å
Cell b
8.6922
Å
Cell c
8.6922
Å
α Angle
59.95
°
β Angle
59.95
°
γ Angle
59.95
°
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 |
|---|---|---|---|
| 12.47 | 7.0999 | 9.4 | (1,1,1) |
| 12.48 | 7.0926 | 24.9 | (1,0,0) |
| 14.42 | 6.1439 | 17.9 | (1,1,0) |
| 20.43 | 4.3461 | 32.8 | (2,1,1) |
| 20.45 | 4.3428 | 100.0 | (1,0,-1) |
| 24.01 | 3.7068 | 7.3 | (2,2,1) |
| 24.02 | 3.7047 | 48.9 | (2,0,1) |
| 24.02 | 3.7047 | 24.5 | (2,1,0) |
| 24.03 | 3.7036 | 6.5 | (1,1,-1) |
| 25.09 | 3.5499 | 2.5 | (2,2,2) |
| 25.11 | 3.5463 | 10.0 | (2,0,0) |
| 29.07 | 3.0720 | 21.1 | (2,2,0) |
| 31.72 | 2.8208 | 3.5 | (3,2,2) |
| 31.74 | 2.8194 | 3.6 | (3,1,1) |
| 31.75 | 2.8180 | 15.7 | (2,0,-1) |
| 32.58 | 2.7485 | 71.3 | (3,2,1) |
| 32.60 | 2.7468 | 4.2 | (2,-1,1) |
| 32.60 | 2.7468 | 2.1 | (2,1,-1) |
| 35.78 | 2.5099 | 4.1 | (3,3,2) |
| 35.80 | 2.5079 | 11.8 | (3,1,0) |
| 35.81 | 2.5073 | 38.7 | (2,-1,-1) |
| 38.04 | 2.3656 | 1.8 | (3,3,1) |
| 38.05 | 2.3647 | 4.4 | (3,2,0) |
| 38.06 | 2.3642 | 3.5 | (2,2,-1) |
Energy Properties
Formation Energy/atom
-2.36035
eV/atom
Energy/atom
-8.16363
eV/atom
Energy above Hull
0.1014
eV/atom
Uncorrected Energy
-7.2833
eV/atom
Volume/atom
12.88
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
23.9980
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.051740
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
2.2662
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
35.830%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6802
smaller = more stable mixing
VEC
4.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.764
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6438
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-774903
Reference Citation
The crystal structure and related material properties of Cr2Fe3P6WO24 were obtained from the Materials Project database (MP-ID: mp-774903, 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_Cr2Fe3P6WO24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69219318
_cell_length_b 8.69219318
_cell_length_c 8.69219336
_cell_angle_alpha 59.94901327
_cell_angle_beta 59.94901327
_cell_angle_gamma 59.94901664
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2Fe3P6WO24
_chemical_formula_sum 'Cr2 Fe3 P6 W1 O24'
_cell_volume 463.84260474
_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
Cr Cr0 1 0.99558500 0.99558500 0.99558500 1.0
Cr Cr1 1 0.49962000 0.49962000 0.49962000 1.0
Fe Fe2 1 0.64563200 0.64563200 0.64563200 1.0
Fe Fe3 1 0.85417900 0.85417900 0.85417900 1.0
Fe Fe4 1 0.35433800 0.35433800 0.35433800 1.0
P P5 1 0.25242700 0.54692100 0.95421300 1.0
P P6 1 0.95421300 0.25242700 0.54692100 1.0
P P7 1 0.54692100 0.95421300 0.25242700 1.0
P P8 1 0.46310800 0.04425500 0.74471600 1.0
P P9 1 0.04425500 0.74471600 0.46310800 1.0
P P10 1 0.74471600 0.46310800 0.04425500 1.0
W W11 1 0.14353300 0.14353300 0.14353300 1.0
O O12 1 0.11371700 0.31120500 0.50267000 1.0
O O13 1 0.50267000 0.11371700 0.31120500 1.0
O O14 1 0.31120500 0.50267000 0.11371700 1.0
O O15 1 0.08626200 0.73520100 0.94023600 1.0
O O16 1 0.19012900 0.38480500 0.99519000 1.0
O O17 1 0.41426700 0.55477400 0.76196500 1.0
O O18 1 0.94023600 0.08626200 0.73520100 1.0
O O19 1 0.76196500 0.41426700 0.55477400 1.0
O O20 1 0.61587300 0.00630400 0.80912600 1.0
O O21 1 0.55477400 0.76196500 0.41426700 1.0
O O22 1 0.26519900 0.06400000 0.91347900 1.0
O O23 1 0.00630400 0.80912600 0.61587300 1.0
O O24 1 0.99519000 0.19012900 0.38480500 1.0
O O25 1 0.73520100 0.94023600 0.08626200 1.0
O O26 1 0.44025900 0.23941400 0.58630100 1.0
O O27 1 0.38480500 0.99519000 0.19012900 1.0
O O28 1 0.23941400 0.58630100 0.44025900 1.0
O O29 1 0.06400000 0.91347900 0.26519900 1.0
O O30 1 0.58630100 0.44025900 0.23941400 1.0
O O31 1 0.80912600 0.61587300 0.00630400 1.0
O O32 1 0.91347900 0.26519900 0.06400000 1.0
O O33 1 0.69402300 0.49163300 0.88541900 1.0
O O34 1 0.49163300 0.88541900 0.69402300 1.0
O O35 1 0.88541900 0.69402300 0.49163300 1.0
