Mn(PO3)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-32018 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Mn(PO3)4

MP-ID

mp-32018

Elements

Sites

Density

2.3522

g/cm³

Volume

523.57

Å³

Cell a

10.3899

Cell b

10.3899

Cell c

5.1468

α Angle

83.05

β Angle

83.05

γ Angle

72.39

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
10.67	8.2900	43.4	(1,1,0)
14.44	6.1354	100.0	(1,-1,0)
17.60	5.0392	34.4	(2,1,0)
18.90	4.6962	4.1	(1,0,1)
19.05	4.6595	16.9	(1,1,1)
20.34	4.3663	3.8	(1,0,-1)
21.82	4.0730	9.6	(1,1,-1)
22.39	3.9712	1.4	(2,-1,0)
22.70	3.9168	32.2	(1,-1,1)
23.08	3.8537	5.2	(2,1,1)
25.60	3.4794	23.4	(2,2,1)
25.94	3.4347	2.2	(3,1,0)
26.26	3.3933	10.5	(2,0,-1)
26.54	3.3583	15.5	(2,1,-1)
27.12	3.2878	2.3	(3,0,0)
27.87	3.2012	6.3	(3,2,0)
28.00	3.1867	3.8	(2,-1,1)
29.01	3.0775	2.0	(2,-1,-1)
29.51	3.0266	10.6	(3,1,1)
29.77	3.0009	1.2	(2,2,-1)
30.77	2.9059	2.4	(3,2,1)
31.09	2.8771	1.4	(3,-1,0)
32.40	2.7633	2.8	(3,3,0)
33.75	2.6556	9.9	(3,0,-1)

Get direct link

Energy Properties

Formation Energy/atom

-2.37257

eV/atom

Energy/atom

-7.67842

eV/atom

Energy above Hull

0.0538

eV/atom

Uncorrected Energy

-7.0954

eV/atom

Volume/atom

15.40

Å³

c/a Ratio

0.4954

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9996

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011460

μB/Å³

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

0.235

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7530

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.2602

J/mol·K

Ω Parameter

0.5730

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.507%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6430

smaller = more stable mixing

VEC

4.412

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.215

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6854

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.638

Family

Interstitial Alloy

Matrix Element

O · 0.706

Related Tasks

Related computation task IDs (3)

aaabuygq aaadryaw aaadzvfy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-32018

Reference Citation

The crystal structure and related material properties of Mn(PO3)4 were obtained from the Materials Project database (MP-ID: mp-32018, 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_Mn(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.38986864
_cell_length_b   10.38986864
_cell_length_c   5.14682979
_cell_angle_alpha   83.04838710
_cell_angle_beta   83.04838710
_cell_angle_gamma   72.38807821
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn(PO3)4
_chemical_formula_sum   'Mn2 P8 O24'
_cell_volume   523.56576329
_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  0.50000000  0.00000000  1.0
  Mn  Mn1  1  0.50000000  0.00000000  0.00000000  1.0
  P  P2  1  0.63578600  0.21369800  0.18178900  1.0
  P  P3  1  0.30357700  0.05808200  0.52807000  1.0
  P  P4  1  0.36421400  0.78630200  0.81821100  1.0
  P  P5  1  0.21369800  0.63578600  0.18178900  1.0
  P  P6  1  0.69642300  0.94191800  0.47193000  1.0
  P  P7  1  0.05808200  0.30357700  0.52807000  1.0
  P  P8  1  0.78630200  0.36421400  0.81821100  1.0
  P  P9  1  0.94191800  0.69642300  0.47193000  1.0
  O  O10  1  0.28408500  0.91333400  0.61781300  1.0
  O  O11  1  0.55636700  0.15857200  0.01217400  1.0
  O  O12  1  0.07665500  0.33294700  0.23345900  1.0
  O  O13  1  0.84142800  0.44363300  0.98782600  1.0
  O  O14  1  0.66705300  0.92334500  0.76654100  1.0
  O  O15  1  0.33316800  0.56033500  0.32186700  1.0
  O  O16  1  0.66683200  0.43966500  0.67813300  1.0
  O  O17  1  0.08987900  0.40108900  0.68908300  1.0
  O  O18  1  0.84714400  0.84714400  0.40465200  1.0
  O  O19  1  0.76923200  0.23076800  0.00000000  1.0
  O  O20  1  0.08666600  0.71591500  0.38218700  1.0
  O  O21  1  0.15857200  0.55636700  0.01217400  1.0
  O  O22  1  0.59891100  0.91012100  0.31091700  1.0
  O  O23  1  0.91333400  0.28408500  0.61781300  1.0
  O  O24  1  0.44363300  0.84142800  0.98782600  1.0
  O  O25  1  0.40108900  0.08987900  0.68908300  1.0
  O  O26  1  0.92334500  0.66705300  0.76654100  1.0
  O  O27  1  0.33294700  0.07665500  0.23345900  1.0
  O  O28  1  0.43966500  0.66683200  0.67813300  1.0
  O  O29  1  0.23076800  0.76923200  0.00000000  1.0
  O  O30  1  0.15285600  0.15285600  0.59534800  1.0
  O  O31  1  0.56033500  0.33316800  0.32186700  1.0
  O  O32  1  0.71591500  0.08666600  0.38218700  1.0
  O  O33  1  0.91012100  0.59891100  0.31091700  1.0

Get direct link