Fe(WO4)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1041598 · Space group: P2/c (#13)

Materials Project API

Basic Information

Formula

Fe(WO4)2

MP-ID

mp-1041598

Elements

Sites

Density

6.4984

g/cm³

Volume

281.86

Å³

Cell a

5.8628

Cell b

5.0801

Cell c

10.6779

α Angle

62.41

β Angle

90.00

γ Angle

90.00

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
15.11	5.8628	34.7	(1,0,0)
17.80	4.9839	5.8	(1,0,1)
18.75	4.7318	100.0	(0,0,2)
19.72	4.5024	7.4	(0,1,0)
19.96	4.4494	4.9	(0,1,2)
23.17	3.8391	98.3	(1,1,1)
24.17	3.6821	51.9	(1,0,2)
25.13	3.5443	1.6	(1,1,2)
29.81	2.9971	88.3	(1,1,-1)
30.13	2.9657	85.5	(1,1,3)
30.49	2.9314	14.7	(2,0,0)
31.96	2.8002	2.4	(2,0,1)
32.22	2.7779	3.7	(1,0,3)
35.34	2.5398	28.3	(0,2,2)
35.35	2.5390	35.2	(2,1,1)
36.04	2.4920	12.0	(2,0,2)
38.03	2.3659	15.2	(0,0,4)
38.63	2.3305	3.9	(1,2,2)
40.05	2.2512	24.2	(0,2,0)
40.19	2.2439	5.9	(2,1,-1)
40.44	2.2307	33.7	(2,1,3)
40.55	2.2247	5.4	(0,2,4)
41.14	2.1940	4.9	(1,0,4)
43.04	2.1016	8.8	(1,2,0)

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Energy Properties

Formation Energy/atom

-1.82121

eV/atom

Energy/atom

-8.54575

eV/atom

Energy above Hull

0.1601

eV/atom

Uncorrected Energy

-7.0341

eV/atom

Volume/atom

12.81

Å³

c/a Ratio

1.8213

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0033

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.042590

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.727

Element Family

Metalloid-Nonmetal

Solute Fraction

0.273

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7595

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.3149

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.570%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5747

smaller = more stable mixing

VEC

4.727

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6914

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.530

Family

O-rich Multi-Component

Matrix Element

O · 0.727

Related Tasks

Related computation task IDs (2)

aaachgwm aaaefqgx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041598

Reference Citation

The crystal structure and related material properties of Fe(WO4)2 were obtained from the Materials Project database (MP-ID: mp-1041598, 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_Fe(WO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86281000
_cell_length_b   5.08013500
_cell_length_c   10.67794281
_cell_angle_alpha   62.40855857
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe(WO4)2
_chemical_formula_sum   'Fe2 W4 O16'
_cell_volume   281.86170341
_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
  Fe  Fe0  1  0.34134600  0.50000000  0.75000000  1.0
  Fe  Fe1  1  0.65865400  0.50000000  0.25000000  1.0
  W  W2  1  0.17261700  0.25717700  0.49431900  1.0
  W  W3  1  0.17261700  0.74282300  0.00568100  1.0
  W  W4  1  0.82738300  0.74282300  0.50568100  1.0
  W  W5  1  0.82738300  0.25717700  0.99431900  1.0
  O  O6  1  0.33618300  0.71754800  0.86327000  1.0
  O  O7  1  0.33618300  0.28245200  0.63673000  1.0
  O  O8  1  0.66381700  0.28245200  0.13673000  1.0
  O  O9  1  0.66381700  0.71754800  0.36327000  1.0
  O  O10  1  0.89116800  0.18297200  0.39407200  1.0
  O  O11  1  0.89116800  0.81702800  0.10592800  1.0
  O  O12  1  0.10883200  0.81702800  0.60592800  1.0
  O  O13  1  0.10883200  0.18297200  0.89407200  1.0
  O  O14  1  0.59793500  0.25705300  0.88006000  1.0
  O  O15  1  0.59793500  0.74294700  0.61994000  1.0
  O  O16  1  0.40206500  0.74294700  0.11994000  1.0
  O  O17  1  0.40206500  0.25705300  0.38006000  1.0
  O  O18  1  0.89593700  0.66671500  0.89141600  1.0
  O  O19  1  0.10406300  0.33328500  0.10858400  1.0
  O  O20  1  0.89593700  0.33328500  0.60858400  1.0
  O  O21  1  0.10406300  0.66671500  0.39141600  1.0

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