Navigation

HEAS Data Platform · Materials Science Database

Mo2(PO4)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-696104 · Space group: R-3 (#148)

Basic Information

Formula
Mo2(PO4)3
MP-ID
mp-696104
Elements
3
Sites
34
Density
3.3415
g/cm³
Volume
473.88
ų
Cell a
8.6532
Å
Cell b
8.6523
Å
Cell c
8.8506
Å
α Angle
89.93
°
β Angle
60.74
°
γ Angle
119.93
°
Space Group
R-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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
14.31 6.1896 45.3 (0,1,1)
14.31 6.1882 46.2 (1,0,0)
14.33 6.1816 41.5 (1,-1,1)
20.07 4.4232 97.0 (1,-1,-1)
20.07 4.4232 100.0 (1,0,2)
20.08 4.4217 99.3 (0,1,-1)
20.51 4.3307 68.2 (1,1,1)
20.53 4.3266 69.1 (2,-1,1)
20.53 4.3261 69.4 (1,-2,0)
23.88 3.7257 31.4 (1,1,2)
23.89 3.7245 31.9 (1,1,0)
23.90 3.7235 32.5 (1,-2,-1)
23.90 3.7232 31.7 (2,-1,0)
23.91 3.7217 32.4 (2,-1,2)
23.92 3.7208 31.9 (1,-2,1)
24.37 3.6518 1.3 (0,0,2)
28.85 3.0948 63.5 (0,2,2)
28.86 3.0941 63.5 (2,0,0)
28.89 3.0908 63.0 (2,-2,2)
31.83 2.8117 4.7 (2,1,2)
31.83 2.8113 4.5 (1,2,1)
31.85 2.8096 4.4 (3,-1,2)
31.86 2.8091 4.6 (1,-3,0)
31.86 2.8087 4.9 (3,-2,1)
Get direct link

Energy Properties

Formation Energy/atom
-2.42790
eV/atom
Energy/atom
-8.15221
eV/atom
Energy above Hull
0.0260
eV/atom
Uncorrected Energy
-11.1336
eV/atom
Volume/atom
13.94
ų
c/a Ratio
1.0228

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
6.0000
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.012660
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.706
Element Family
Metalloid-Nonmetal
Solute Fraction
0.294
Interstitial Fraction
0.176

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8037
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.6823
J/mol·K
Ω Parameter
4.2871
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
37.259%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5751
smaller = more stable mixing
VEC
4.412
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.679
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7316
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.639
Family
Interstitial Alloy
Matrix Element
O · 0.706

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-696104
Reference Citation

The crystal structure and related material properties of Mo2(PO4)3 were obtained from the Materials Project database (MP-ID: mp-696104, 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_Mo2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65322246
_cell_length_b   8.65229006
_cell_length_c   8.85055070
_cell_angle_alpha   89.92611809
_cell_angle_beta   60.73695236
_cell_angle_gamma   119.93429618
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo2(PO4)3
_chemical_formula_sum   'Mo4 P6 O24'
_cell_volume   473.87820211
_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
  Mo  Mo0  1  0.78384328  0.14122642  0.07538635  1.0
  Mo  Mo1  1  0.78510700  0.64177397  0.57346457  1.0
  Mo  Mo2  1  0.21489300  0.35822603  0.42653543  1.0
  Mo  Mo3  1  0.21615672  0.85877358  0.92461365  1.0
  P  P4  1  0.28391697  0.03320677  0.25028944  1.0
  P  P5  1  0.71605643  0.75031969  0.24917790  1.0
  P  P6  1  0.28394357  0.24968031  0.75082210  1.0
  P  P7  1  0.71608303  0.96679323  0.74971056  1.0
  P  P8  1  0.00165954  0.53560964  0.74912808  1.0
  P  P9  1  0.99834046  0.46439036  0.25087192  1.0
  O  O10  1  0.48722398  0.06934080  0.22596871  1.0
  O  O11  1  0.86796348  0.36759243  0.91865850  1.0
  O  O12  1  0.90888146  0.14117335  0.58252213  1.0
  O  O13  1  0.84563993  0.55392921  0.72979798  1.0
  O  O14  1  0.13203652  0.63240757  0.08134150  1.0
  O  O15  1  0.09111854  0.85882665  0.41747787  1.0
  O  O16  1  0.15436007  0.44607079  0.27020202  1.0
  O  O17  1  0.14815885  0.71548816  0.76947224  1.0
  O  O18  1  0.14621795  0.50917856  0.57936751  1.0
  O  O19  1  0.27882993  0.20477270  0.27647624  1.0
  O  O20  1  0.28514941  0.00403237  0.08016026  1.0
  O  O21  1  0.70073183  0.91652008  0.23118782  1.0
  O  O22  1  0.52027413  0.57385130  0.27311472  1.0
  O  O23  1  0.27475023  0.27229626  0.58538898  1.0
  O  O24  1  0.85378205  0.49082144  0.42063249  1.0
  O  O25  1  0.08287884  0.21376803  0.92414260  1.0
  O  O26  1  0.91712116  0.78623197  0.07585740  1.0
  O  O27  1  0.51277602  0.93065920  0.77403129  1.0
  O  O28  1  0.72524977  0.72770374  0.41461102  1.0
  O  O29  1  0.47972587  0.42614870  0.72688528  1.0
  O  O30  1  0.29926817  0.08347992  0.76881218  1.0
  O  O31  1  0.71485059  0.99596763  0.91983974  1.0
  O  O32  1  0.72117007  0.79522730  0.72352376  1.0
  O  O33  1  0.85184115  0.28451184  0.23052776  1.0
Get direct link