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V4(PO4)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-883520 · Space group: I-42d (#122)

Basic Information

Formula
V4(PO4)3
MP-ID
mp-883520
Elements
3
Sites
38
Density
3.7185
g/cm³
Volume
436.46
ų
Cell a
10.7397
Å
Cell b
10.7397
Å
Cell c
10.7397
Å
α Angle
143.46
°
β Angle
143.46
°
γ Angle
52.63
°
Space Group
I-42d
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.93 6.3559 6.1 (1,0,0)
18.43 4.8133 9.2 (2,2,-2)
19.10 4.6456 5.4 (2,1,-1)
20.81 4.2678 21.2 (1,1,0)
26.67 3.3427 24.7 (3,2,-2)
28.08 3.1779 2.9 (2,0,0)
30.04 2.9751 24.1 (1,0,1)
32.45 2.7588 100.0 (3,1,-1)
32.85 2.7261 5.4 (2,1,0)
37.37 2.4067 6.9 (4,4,-4)
37.79 2.3806 6.4 (0,0,2)
38.77 2.3228 9.9 (4,2,-2)
42.68 2.1186 2.7 (3,0,0)
43.53 2.0790 16.4 (2,0,1)
44.43 2.0388 2.2 (5,4,-4)
44.62 2.0308 2.6 (4,3,-2)
46.38 1.9579 3.0 (5,3,-3)
46.85 1.9391 4.2 (4,1,-1)
49.01 1.8588 2.4 (1,0,2)
51.18 1.7849 1.1 (5,5,-4)
51.51 1.7742 11.2 (4,2,-1)
52.47 1.7440 6.3 (5,4,-3)
54.14 1.6940 3.5 (6,5,-5)
54.19 1.6925 16.6 (4,4,-2)
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Energy Properties

Formation Energy/atom
-2.57690
eV/atom
Energy/atom
-8.46941
eV/atom
Energy above Hull
0.0339
eV/atom
Uncorrected Energy
-7.6776
eV/atom
Volume/atom
11.49
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
21.9991
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.050400
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.632
Element Family
Metalloid-Nonmetal
Solute Fraction
0.368
Interstitial Fraction
0.158

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9097
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.5633
J/mol·K
Ω Parameter
1.9573
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
37.818%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7758
smaller = more stable mixing
VEC
4.368
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.103
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8281
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.576
Family
Interstitial Alloy
Matrix Element
O · 0.632

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-883520
Reference Citation

The crystal structure and related material properties of V4(PO4)3 were obtained from the Materials Project database (MP-ID: mp-883520, 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_V4(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.73972430
_cell_length_b   10.73972430
_cell_length_c   10.73972430
_cell_angle_alpha   143.46192183
_cell_angle_beta   143.46192183
_cell_angle_gamma   52.63267188
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V4(PO4)3
_chemical_formula_sum   'V8 P6 O24'
_cell_volume   436.45534743
_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
  V  V0  1  0.12474000  0.12500000  0.49974000  1.0
  V  V1  1  0.22730200  0.22730200  0.00000000  1.0
  V  V2  1  0.52269800  0.02269800  0.50000000  1.0
  V  V3  1  0.77269800  0.77269800  0.00000000  1.0
  V  V4  1  0.37500000  0.87526000  0.00026000  1.0
  V  V5  1  0.62526000  0.62500000  0.50026000  1.0
  V  V6  1  0.97730200  0.47730200  0.50000000  1.0
  V  V7  1  0.87500000  0.37474000  0.99974000  1.0
  P  P8  1  0.52649600  0.12500000  0.90149600  1.0
  P  P9  1  0.00000000  0.00000000  0.00000000  1.0
  P  P10  1  0.22350400  0.62500000  0.09850400  1.0
  P  P11  1  0.87500000  0.77649600  0.40149600  1.0
  P  P12  1  0.75000000  0.25000000  0.50000000  1.0
  P  P13  1  0.37500000  0.47350400  0.59850400  1.0
  O  O14  1  0.85021400  0.10281100  0.36931600  1.0
  O  O15  1  0.31925000  0.10818600  0.80098900  1.0
  O  O16  1  0.44280400  0.14181400  0.71106400  1.0
  O  O17  1  0.01650400  0.14718900  0.24740300  1.0
  O  O18  1  0.63193800  0.91919200  0.84076200  1.0
  O  O19  1  0.85281100  0.10021400  0.86931600  1.0
  O  O20  1  0.51910100  0.14978600  0.25259700  1.0
  O  O21  1  0.23089900  0.98349600  0.13068400  1.0
  O  O22  1  0.07843000  0.79117600  0.15923800  1.0
  O  O23  1  0.89978600  0.76910100  0.75259700  1.0
  O  O24  1  0.43075000  0.73173900  0.28893600  1.0
  O  O25  1  0.08080800  0.92157000  0.71274600  1.0
  O  O26  1  0.66919200  0.88193800  0.34076200  1.0
  O  O27  1  0.30719600  0.51826100  0.19901100  1.0
  O  O28  1  0.73349600  0.48089900  0.63068400  1.0
  O  O29  1  0.11806200  0.45882400  0.78725400  1.0
  O  O30  1  0.89181400  0.69280400  0.21106400  1.0
  O  O31  1  0.85818600  0.56925000  0.30098900  1.0
  O  O32  1  0.48173900  0.68075000  0.78893600  1.0
  O  O33  1  0.26826100  0.55719600  0.69901100  1.0
  O  O34  1  0.67157000  0.33080800  0.21274600  1.0
  O  O35  1  0.20882400  0.36806200  0.28725400  1.0
  O  O36  1  0.54117600  0.32843000  0.65923800  1.0
  O  O37  1  0.89718900  0.26650400  0.74740300  1.0
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