Mn(PO3)5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-849736 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Mn(PO3)5

MP-ID

mp-849736

Elements

Sites

Density

2.4398

g/cm³

Volume

612.26

Å³

Cell a

13.6939

Cell b

5.0399

Cell c

9.0602

α Angle

78.28

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/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
9.97	8.8714	98.2	(0,0,1)
11.89	7.4455	75.1	(1,0,1)
12.93	6.8469	28.4	(2,0,0)
16.35	5.4203	62.1	(2,0,1)
17.98	4.9349	21.5	(0,1,0)
18.72	4.7409	100.0	(0,1,1)
19.12	4.6426	3.8	(1,1,0)
19.82	4.4800	3.7	(1,1,1)
20.02	4.4357	71.4	(0,0,2)
21.05	4.2198	1.2	(1,0,2)
21.90	4.0589	51.2	(3,0,1)
22.21	4.0034	34.2	(2,1,0)
22.32	3.9826	1.0	(0,1,-1)
22.82	3.8977	40.3	(2,1,1)
23.26	3.8242	1.2	(1,1,-1)
23.90	3.7228	3.7	(2,0,2)
24.10	3.6927	1.6	(0,1,2)
24.97	3.5654	24.6	(1,1,2)
25.88	3.4426	70.0	(2,1,-1)
26.60	3.3509	20.2	(3,1,0)
27.44	3.2502	6.8	(2,1,2)
27.94	3.1939	19.1	(4,0,1)
28.05	3.1811	16.8	(3,0,2)
29.69	3.0091	7.7	(0,1,-2)

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Energy Properties

Formation Energy/atom

-2.30167

eV/atom

Energy/atom

-7.56162

eV/atom

Energy above Hull

0.0707

eV/atom

Uncorrected Energy

-6.9915

eV/atom

Volume/atom

14.58

Å³

c/a Ratio

0.6616

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0018

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.714

Element Family

Metalloid-Nonmetal

Solute Fraction

0.286

Interstitial Fraction

0.238

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7270

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.0443

J/mol·K

Ω Parameter

0.6231

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.102%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6260

smaller = more stable mixing

VEC

4.381

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.814

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6617

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.632

Family

Interstitial Alloy

Matrix Element

O · 0.714

Related Tasks

Related computation task IDs (3)

aaabzoyt aaadrsxb aaaegdmu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849736

Reference Citation

The crystal structure and related material properties of Mn(PO3)5 were obtained from the Materials Project database (MP-ID: mp-849736, 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…

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Raw CIF Data

# generated using pymatgen
data_Mn(PO3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.69384900
_cell_length_b   5.03988000
_cell_length_c   9.06017697
_cell_angle_alpha   78.28348476
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn(PO3)5
_chemical_formula_sum   'Mn2 P10 O30'
_cell_volume   612.26296457
_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  0.50000000  1.0
  Mn  Mn1  1  0.50000000  0.50000000  0.50000000  1.0
  P  P2  1  0.35850400  0.00760600  0.47572900  1.0
  P  P3  1  0.14149600  0.00760600  0.47572900  1.0
  P  P4  1  0.92301300  0.64445900  0.81274200  1.0
  P  P5  1  0.57698700  0.64445900  0.81274200  1.0
  P  P6  1  0.25000000  0.54851500  0.00611100  1.0
  P  P7  1  0.75000000  0.45148500  0.99388900  1.0
  P  P8  1  0.42301300  0.35554100  0.18725800  1.0
  P  P9  1  0.07698700  0.35554100  0.18725800  1.0
  P  P10  1  0.85850400  0.99239400  0.52427100  1.0
  P  P11  1  0.64149600  0.99239400  0.52427100  1.0
  O  O12  1  0.75000000  0.95762000  0.46572800  1.0
  O  O13  1  0.97359100  0.77804400  0.91962400  1.0
  O  O14  1  0.52640900  0.77804400  0.91962400  1.0
  O  O15  1  0.25000000  0.77753100  0.86912600  1.0
  O  O16  1  0.85361600  0.86781100  0.69776100  1.0
  O  O17  1  0.64638400  0.86781100  0.69776100  1.0
  O  O18  1  0.92622900  0.83456600  0.44066400  1.0
  O  O19  1  0.57377100  0.83456600  0.44066400  1.0
  O  O20  1  0.37765900  0.70432400  0.50424900  1.0
  O  O21  1  0.12234100  0.70432400  0.50424900  1.0
  O  O22  1  0.98303300  0.49914300  0.71026700  1.0
  O  O23  1  0.51696700  0.49914300  0.71026700  1.0
  O  O24  1  0.83893100  0.42849600  0.88160000  1.0
  O  O25  1  0.66106900  0.42849600  0.88160000  1.0
  O  O26  1  0.75000000  0.71061800  0.05350600  1.0
  O  O27  1  0.25000000  0.28938200  0.94649400  1.0
  O  O28  1  0.33893100  0.57150400  0.11840000  1.0
  O  O29  1  0.16106900  0.57150400  0.11840000  1.0
  O  O30  1  0.48303300  0.50085700  0.28973300  1.0
  O  O31  1  0.01696700  0.50085700  0.28973300  1.0
  O  O32  1  0.87765900  0.29567600  0.49575100  1.0
  O  O33  1  0.62234100  0.29567600  0.49575100  1.0
  O  O34  1  0.42622900  0.16543400  0.55933600  1.0
  O  O35  1  0.07377100  0.16543400  0.55933600  1.0
  O  O36  1  0.35361600  0.13218900  0.30223900  1.0
  O  O37  1  0.14638400  0.13218900  0.30223900  1.0
  O  O38  1  0.75000000  0.22246900  0.13087400  1.0
  O  O39  1  0.47359100  0.22195600  0.08037600  1.0
  O  O40  1  0.02640900  0.22195600  0.08037600  1.0
  O  O41  1  0.25000000  0.04238000  0.53427200  1.0

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