PWO4F

High-Entropy Materials HEA

MP-ID: mp-817963 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

PWO4F

MP-ID

mp-817963

Elements

Sites

Density

4.9664

g/cm³

Volume

199.15

Å³

Cell a

5.3851

Cell b

5.3816

Cell c

7.7260

α Angle

109.04

β Angle

106.32

γ Angle

94.98

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
17.50	5.0670	7.5	(1,0,0)
17.72	5.0067	76.9	(0,1,-1)
17.78	4.9877	7.9	(0,1,0)
18.00	4.9286	100.0	(1,0,-1)
22.42	3.9659	69.3	(1,-1,0)
24.48	3.6367	1.1	(1,1,-1)
24.99	3.5632	67.8	(1,0,1)
25.59	3.4808	42.7	(0,1,1)
25.83	3.4489	25.6	(0,0,2)
26.04	3.4215	2.4	(1,0,-2)
26.31	3.3879	4.4	(1,-1,-1)
27.45	3.2494	69.4	(1,1,0)
28.01	3.1856	22.6	(1,1,-2)
33.43	2.6806	1.2	(0,2,-1)
33.43	2.6801	1.7	(2,0,-1)
33.85	2.6481	27.5	(1,-1,2)
35.07	2.5591	20.1	(1,-1,-2)
35.43	2.5335	15.2	(2,0,0)
35.87	2.5033	31.2	(0,2,-2)
36.01	2.4938	26.3	(0,2,0)
36.46	2.4643	9.7	(2,0,-2)
36.54	2.4589	23.3	(0,1,-3)
36.59	2.4560	30.1	(1,-2,1)
37.02	2.4282	14.8	(2,-1,-1)

Get direct link

Energy Properties

Formation Energy/atom

4.11510

eV/atom

Energy/atom

-1.61062

eV/atom

Energy above Hull

6.6589

eV/atom

Uncorrected Energy

-0.5181

eV/atom

Volume/atom

14.22

Å³

c/a Ratio

1.4347

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.5011

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.022600

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

4.5451

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.531%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6051

smaller = more stable mixing

VEC

4.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.292

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabuoad aaabxevn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-817963

Reference Citation

The crystal structure and related material properties of PWO4F were obtained from the Materials Project database (MP-ID: mp-817963, 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_PWO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38506800
_cell_length_b   5.38158656
_cell_length_c   7.72598685
_cell_angle_alpha   109.04388539
_cell_angle_beta   106.32328686
_cell_angle_gamma   94.97538575
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PWO4F
_chemical_formula_sum   'P2 W2 O8 F2'
_cell_volume   199.14728554
_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
  P  P0  1  0.42513700  0.59102900  0.76196500  1.0
  P  P1  1  0.57486300  0.40897100  0.23803500  1.0
  W  W2  1  0.00000000  0.00000000  0.00000000  1.0
  W  W3  1  0.50000000  0.50000000  0.50000000  1.0
  O  O4  1  0.27832400  0.58224000  0.11567000  1.0
  O  O5  1  0.73960200  0.64264000  0.10083200  1.0
  O  O6  1  0.65355500  0.40980200  0.38449300  1.0
  O  O7  1  0.63563700  0.99628700  0.34976600  1.0
  O  O8  1  0.26039800  0.35736000  0.89916800  1.0
  O  O9  1  0.34644500  0.59019800  0.61550700  1.0
  O  O10  1  0.36436300  0.00371300  0.65023400  1.0
  O  O11  1  0.72167600  0.41776000  0.88433000  1.0
  F  F12  1  0.14669100  0.79930200  0.26479900  1.0
  F  F13  1  0.85330900  0.20069800  0.73520100  1.0

Get direct link