MnPO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-849889 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MnPO4

MP-ID

mp-849889

Elements

Sites

Density

3.3808

g/cm³

Volume

441.78

Å³

Cell a

7.1840

Cell b

8.3954

Cell c

8.4552

α Angle

119.70

β Angle

93.75

γ Angle

89.80

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.08	7.3250	2.4	(0,0,1)
12.14	7.2888	2.5	(0,1,0)
12.16	7.2794	2.7	(0,1,-1)
16.66	5.3208	3.2	(1,0,-1)
17.02	5.2103	3.7	(1,1,-1)
17.06	5.1970	4.9	(1,-1,0)
17.65	5.0262	6.2	(1,1,0)
17.71	5.0082	5.8	(1,-1,1)
17.94	4.9438	7.3	(1,0,1)
21.03	4.2239	100.0	(0,1,1)
21.06	4.2184	95.3	(0,1,-2)
21.17	4.1977	91.7	(0,2,-1)
23.77	3.7434	70.3	(1,1,-2)
23.78	3.7410	71.3	(1,-1,-1)
24.54	3.6275	64.2	(1,2,-1)
24.62	3.6162	62.9	(1,-2,1)
25.13	3.5443	64.4	(1,1,1)
25.19	3.5358	60.8	(1,-1,2)
26.51	3.3626	12.3	(1,0,-2)
27.04	3.2981	8.5	(1,2,-2)
27.08	3.2931	17.9	(1,-2,0)
27.83	3.2053	8.4	(1,2,0)
27.93	3.1944	18.3	(1,-2,2)
28.17	3.1682	13.7	(1,0,2)

Get direct link

Energy Properties

Formation Energy/atom

-2.37223

eV/atom

Energy/atom

-8.10045

eV/atom

Energy above Hull

0.0715

eV/atom

Uncorrected Energy

-7.3645

eV/atom

Volume/atom

12.27

Å³

c/a Ratio

1.1770

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

24.0029

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.054330

μB/Å³

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

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.578

Family

Interstitial Alloy

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (2)

aaabzpoq aaadzqaz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849889

Reference Citation

The crystal structure and related material properties of MnPO4 were obtained from the Materials Project database (MP-ID: mp-849889, 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

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_MnPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18399000
_cell_length_b   8.39541112
_cell_length_c   8.45519706
_cell_angle_alpha   119.69578304
_cell_angle_beta   93.75246277
_cell_angle_gamma   89.80201638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnPO4
_chemical_formula_sum   'Mn6 P6 O24'
_cell_volume   441.78455632
_cell_formula_units_Z   6
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  0.00000000  0.00000000  1.0
  Mn  Mn2  1  0.05025700  0.32841100  0.67066200  1.0
  Mn  Mn3  1  0.45052300  0.33739800  0.66112500  1.0
  Mn  Mn4  1  0.94974300  0.67158900  0.32933800  1.0
  Mn  Mn5  1  0.54947700  0.66260200  0.33887500  1.0
  P  P6  1  0.74153700  0.03843600  0.35991600  1.0
  P  P7  1  0.75528300  0.63633500  0.67825000  1.0
  P  P8  1  0.24421100  0.67857100  0.04079900  1.0
  P  P9  1  0.75578900  0.32142900  0.95920100  1.0
  P  P10  1  0.24471700  0.36366500  0.32175000  1.0
  P  P11  1  0.25846300  0.96156400  0.64008400  1.0
  O  O12  1  0.22492000  0.15799700  0.18753400  1.0
  O  O13  1  0.25995500  0.39940400  0.52255300  1.0
  O  O14  1  0.92243300  0.15801900  0.44473500  1.0
  O  O15  1  0.56772600  0.14506500  0.43790900  1.0
  O  O16  1  0.57929600  0.56497400  0.72137300  1.0
  O  O17  1  0.93227300  0.54599000  0.70409100  1.0
  O  O18  1  0.24699000  0.13346200  0.60728000  1.0
  O  O19  1  0.24925100  0.81500400  0.96885200  1.0
  O  O20  1  0.23747000  0.47719900  0.87566500  1.0
  O  O21  1  0.73212000  0.96571500  0.15297200  1.0
  O  O22  1  0.92853300  0.27829500  0.84740200  1.0
  O  O23  1  0.57409700  0.29469400  0.84058800  1.0
  O  O24  1  0.07146700  0.72170500  0.15259800  1.0
  O  O25  1  0.42590300  0.70530600  0.15941200  1.0
  O  O26  1  0.26788000  0.03428500  0.84702800  1.0
  O  O27  1  0.76253000  0.52280100  0.12433500  1.0
  O  O28  1  0.75074900  0.18499600  0.03114800  1.0
  O  O29  1  0.75301000  0.86653800  0.39272000  1.0
  O  O30  1  0.42070400  0.43502600  0.27862700  1.0
  O  O31  1  0.06772700  0.45401000  0.29590900  1.0
  O  O32  1  0.07756700  0.84198100  0.55526500  1.0
  O  O33  1  0.43227400  0.85493500  0.56209100  1.0
  O  O34  1  0.74004500  0.60059600  0.47744700  1.0
  O  O35  1  0.77508000  0.84200300  0.81246600  1.0

Get direct link