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MnPO4F

High-Entropy Materials HEA

MP-ID: mp-939242 · Space group: P-1 (#2)

Basic Information

Formula
MnPO4F
MP-ID
mp-939242
Elements
4
Sites
14
Density
3.3095
g/cm³
Volume
169.50
ų
Cell a
5.1511
Å
Cell b
5.1881
Å
Cell c
7.2282
Å
α Angle
109.28
°
β Angle
106.98
°
γ Angle
96.64
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic 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
13.87 6.3854 1.7 (0,0,1)
18.49 4.7974 30.0 (0,1,-1)
18.53 4.7885 70.5 (1,0,0)
18.64 4.7601 66.7 (0,1,0)
18.84 4.7091 27.3 (1,0,-1)
23.04 3.8596 51.0 (1,-1,0)
26.67 3.3429 39.6 (1,-1,1)
26.92 3.3117 40.5 (1,0,1)
27.02 3.3002 4.6 (0,1,-2)
27.32 3.2647 33.3 (1,-1,-1)
27.32 3.2639 32.4 (0,1,1)
27.95 3.1927 3.2 (0,0,2)
29.62 3.0157 100.0 (1,1,-2)
34.82 2.5765 15.7 (0,2,-1)
35.09 2.5575 22.1 (2,0,-1)
36.03 2.4930 23.6 (1,-1,2)
37.02 2.4284 15.7 (1,-1,-2)
37.49 2.3987 43.1 (0,2,-2)
37.57 2.3943 74.2 (2,0,0)
37.80 2.3800 30.2 (0,2,0)
37.89 2.3746 9.2 (2,-1,0)
38.06 2.3642 25.1 (1,-2,0)
38.22 2.3545 32.6 (2,0,-2)
38.29 2.3505 1.7 (2,-1,-1)
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Energy Properties

Formation Energy/atom
0.61668
eV/atom
Energy/atom
-4.56674
eV/atom
Energy above Hull
2.9764
eV/atom
Uncorrected Energy
-3.8699
eV/atom
Volume/atom
12.11
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
5.7459
μB
Mag. Ordering
FiM
Mag. Sites
8
Magnetization/Volume
0.033900
μB/ų

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
0.8851
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
37.074%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7983
smaller = more stable mixing
VEC
4.714
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.265
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8322
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-939242
Reference Citation

The crystal structure and related material properties of MnPO4F were obtained from the Materials Project database (MP-ID: mp-939242, 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_MnPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15105400
_cell_length_b   5.18814157
_cell_length_c   7.22814578
_cell_angle_alpha   109.28011732
_cell_angle_beta   106.98411653
_cell_angle_gamma   96.64114445
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnPO4F
_chemical_formula_sum   'Mn2 P2 O8 F2'
_cell_volume   169.50039713
_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
  Mn  Mn0  1  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn1  1  0.50000000  0.50000000  0.50000000  1.0
  P  P2  1  0.91224700  0.58903100  0.76163400  1.0
  P  P3  1  0.08775300  0.41096900  0.23836600  1.0
  O  O4  1  0.00175500  0.55960100  0.12103000  1.0
  O  O5  1  0.55906900  0.69002000  0.07757400  1.0
  O  O6  1  0.85829200  0.38760300  0.40272200  1.0
  O  O7  1  0.95613800  0.99023900  0.34425900  1.0
  O  O8  1  0.44093100  0.30998000  0.92242600  1.0
  O  O9  1  0.14170800  0.61239700  0.59727800  1.0
  O  O10  1  0.04386200  0.00976100  0.65574100  1.0
  O  O11  1  0.99824500  0.44039900  0.87897000  1.0
  F  F12  1  0.61910100  0.78948100  0.26500900  1.0
  F  F13  1  0.38089900  0.21051900  0.73499100  1.0
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