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MnPO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-689981 · Space group: P-1 (#2)

Basic Information

Formula
MnPO4
MP-ID
mp-689981
Elements
3
Sites
24
Density
3.0699
g/cm³
Volume
324.35
ų
Cell a
5.6235
Å
Cell b
6.3303
Å
Cell c
9.7090
Å
α Angle
76.62
°
β Angle
79.74
°
γ Angle
76.69
°
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
9.45 9.3628 34.3 (0,0,1)
14.67 6.0371 100.0 (0,1,0)
15.81 5.6071 1.7 (0,1,1)
16.34 5.4246 13.1 (1,0,0)
17.78 4.9877 2.8 (1,0,1)
18.96 4.6814 27.1 (0,0,2)
19.01 4.6685 42.2 (0,1,-1)
19.72 4.5010 1.1 (1,1,0)
19.97 4.4463 5.5 (1,0,-1)
21.58 4.1172 55.1 (0,1,2)
23.41 3.8007 44.8 (1,0,2)
24.04 3.7012 17.5 (1,1,-1)
25.67 3.4702 1.5 (1,-1,-1)
26.31 3.3876 15.8 (0,1,-2)
26.74 3.3334 4.5 (1,0,-2)
28.60 3.1209 15.2 (0,0,3)
29.49 3.0290 9.4 (0,1,3)
29.59 3.0186 14.6 (0,2,0)
29.87 2.9914 5.7 (1,2,1)
30.37 2.9435 7.6 (1,-1,-2)
30.93 2.8914 8.3 (1,2,0)
31.12 2.8740 15.8 (1,0,3)
31.35 2.8537 27.0 (1,-1,2)
31.92 2.8035 26.8 (0,2,2)
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Energy Properties

Formation Energy/atom
-2.34915
eV/atom
Energy/atom
-8.07737
eV/atom
Energy above Hull
0.0946
eV/atom
Uncorrected Energy
-7.3414
eV/atom
Volume/atom
13.51
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
16.0006
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.049330
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.167

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8676
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.2129
J/mol·K
Ω Parameter
0.5560
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
35.233%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7628
smaller = more stable mixing
VEC
4.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.444
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7897
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.563
Family
Interstitial Alloy
Matrix Element
O · 0.667

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-689981
Reference Citation

The crystal structure and related material properties of MnPO4 were obtained from the Materials Project database (MP-ID: mp-689981, 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_MnPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62352900
_cell_length_b   6.33029744
_cell_length_c   9.70897097
_cell_angle_alpha   76.61636461
_cell_angle_beta   79.73838184
_cell_angle_gamma   76.68762317
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnPO4
_chemical_formula_sum   'Mn4 P4 O16'
_cell_volume   324.34672595
_cell_formula_units_Z   4
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  0.87103100  0.39481700  0.32616000  1.0
  Mn  Mn1  1  0.72552400  0.32442600  0.92152500  1.0
  Mn  Mn2  1  0.12896900  0.60518300  0.67384000  1.0
  Mn  Mn3  1  0.27447600  0.67557400  0.07847500  1.0
  P  P4  1  0.18465800  0.19922000  0.04906200  1.0
  P  P5  1  0.68439600  0.66766900  0.58512200  1.0
  P  P6  1  0.81534200  0.80078000  0.95093800  1.0
  P  P7  1  0.31560400  0.33233100  0.41487800  1.0
  O  O8  1  0.10069900  0.23178600  0.90114600  1.0
  O  O9  1  0.37896900  0.35075500  0.03966800  1.0
  O  O10  1  0.41255200  0.74241500  0.64505500  1.0
  O  O11  1  0.62103100  0.64924500  0.96033200  1.0
  O  O12  1  0.84707000  0.83653600  0.57423000  1.0
  O  O13  1  0.58744800  0.25758500  0.35494500  1.0
  O  O14  1  0.95014500  0.29031000  0.14398400  1.0
  O  O15  1  0.18289500  0.53044800  0.30189200  1.0
  O  O16  1  0.30577100  0.96007200  0.10886200  1.0
  O  O17  1  0.15293000  0.16346400  0.42577000  1.0
  O  O18  1  0.69422900  0.03992800  0.89113800  1.0
  O  O19  1  0.81710500  0.46955200  0.69810800  1.0
  O  O20  1  0.04985500  0.70969000  0.85601600  1.0
  O  O21  1  0.69788100  0.60120100  0.44049300  1.0
  O  O22  1  0.30211900  0.39879900  0.55950700  1.0
  O  O23  1  0.89930100  0.76821400  0.09885400  1.0
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