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Pr(WO3)5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-628549 · Space group: Pmmm (#47)

Basic Information

Formula
Pr(WO3)5
MP-ID
mp-628549
Elements
3
Sites
21
Density
7.3441
g/cm³
Volume
293.96
ų
Cell a
3.8473
Å
Cell b
7.4624
Å
Cell c
10.2389
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.86 7.4624 1.1 (0,1,0)
14.69 6.0306 3.6 (0,1,1)
17.32 5.1194 10.8 (0,0,2)
21.04 4.2215 2.2 (0,1,2)
23.12 3.8473 92.3 (1,0,0)
23.85 3.7312 25.4 (0,2,0)
24.72 3.6015 13.0 (1,0,1)
25.41 3.5057 80.1 (0,2,1)
26.06 3.4196 17.6 (1,1,0)
26.11 3.4130 100.0 (0,0,3)
27.50 3.2435 32.8 (1,1,1)
29.03 3.0756 26.3 (1,0,2)
29.63 3.0153 88.6 (0,2,2)
31.46 2.8436 24.6 (1,1,2)
33.46 2.6785 41.5 (1,2,0)
34.62 2.5913 12.4 (1,2,1)
35.06 2.5597 2.6 (0,0,4)
35.15 2.5531 30.2 (1,0,3)
35.65 2.5183 8.9 (0,2,3)
37.22 2.4157 16.7 (1,1,3)
37.91 2.3733 22.6 (1,2,2)
42.84 2.1108 9.5 (0,2,4)
42.92 2.1071 28.2 (1,2,3)
43.32 2.0889 5.0 (1,3,0)
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Energy Properties

Formation Energy/atom
-2.17473
eV/atom
Energy/atom
-9.02262
eV/atom
Energy above Hull
0.2082
eV/atom
Uncorrected Energy
-7.4752
eV/atom
Volume/atom
14.00
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.2766
μB
Mag. Ordering
FiM
Mag. Sites
6
Magnetization/Volume
0.007740
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.714
Element Family
Metalloid-Nonmetal
Solute Fraction
0.286
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7270
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.0443
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
47.439%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6301
smaller = more stable mixing
VEC
4.429
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6617
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.527
Family
O-rich Multi-Component
Matrix Element
O · 0.714

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-628549
Reference Citation

The crystal structure and related material properties of Pr(WO3)5 were obtained from the Materials Project database (MP-ID: mp-628549, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Pr(WO3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.84732400
_cell_length_b   7.46237300
_cell_length_c   10.23886400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr(WO3)5
_chemical_formula_sum   'Pr1 W5 O15'
_cell_volume   293.95949267
_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
  Pr  Pr0  1  0.00000000  0.00000000  0.00000000  1.0
  W  W1  1  0.50000000  0.75383500  0.31611200  1.0
  W  W2  1  0.50000000  0.24616500  0.31611200  1.0
  W  W3  1  0.50000000  0.75383500  0.68388800  1.0
  W  W4  1  0.50000000  0.24616500  0.68388800  1.0
  W  W5  1  0.50000000  0.50000000  0.00000000  1.0
  O  O6  1  0.00000000  0.23741300  0.31282800  1.0
  O  O7  1  0.50000000  0.00000000  0.76783200  1.0
  O  O8  1  0.00000000  0.76258700  0.68717200  1.0
  O  O9  1  0.50000000  0.50000000  0.65146100  1.0
  O  O10  1  0.50000000  0.00000000  0.23216800  1.0
  O  O11  1  0.50000000  0.69663600  0.12404100  1.0
  O  O12  1  0.00000000  0.50000000  0.00000000  1.0
  O  O13  1  0.50000000  0.69663600  0.87595900  1.0
  O  O14  1  0.50000000  0.19254600  0.50000000  1.0
  O  O15  1  0.00000000  0.23741300  0.68717200  1.0
  O  O16  1  0.50000000  0.30336400  0.12404100  1.0
  O  O17  1  0.50000000  0.80745400  0.50000000  1.0
  O  O18  1  0.50000000  0.50000000  0.34853900  1.0
  O  O19  1  0.50000000  0.30336400  0.87595900  1.0
  O  O20  1  0.00000000  0.76258700  0.31282800  1.0
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