Mn3P3O13

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1047928 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Mn3P3O13

MP-ID

mp-1047928

Elements

Sites

Density

3.2388

g/cm³

Volume

477.57

Å³

Cell a

6.2181

Cell b

7.4362

Cell c

10.4702

α Angle

80.55

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
8.56	10.3281	23.7	(0,0,1)
12.07	7.3353	2.4	(0,1,0)
13.61	6.5059	53.9	(0,1,1)
15.93	5.5647	7.8	(0,1,-1)
16.64	5.3272	90.2	(1,0,1)
17.17	5.1641	33.0	(0,0,2)
18.71	4.7432	35.6	(1,1,0)
19.33	4.5924	100.0	(0,1,2)
19.75	4.4952	14.0	(1,1,1)
21.43	4.1467	21.0	(1,1,-1)
22.38	3.9727	1.4	(1,0,2)
22.63	3.9298	28.9	(0,1,-2)
24.09	3.6941	17.4	(1,1,2)
24.27	3.6676	43.3	(0,2,0)
24.38	3.6503	20.3	(0,2,1)
25.88	3.4427	17.7	(0,0,3)
26.74	3.3342	5.8	(0,1,3)
26.84	3.3220	4.1	(1,1,-2)
27.10	3.2901	68.6	(0,2,-1)
28.25	3.1591	2.8	(1,2,0)
28.71	3.1091	55.3	(2,0,0)
29.66	3.0119	35.9	(1,0,3)
30.02	2.9771	26.8	(2,0,1)
30.42	2.9384	1.4	(1,1,3)

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Energy Properties

Formation Energy/atom

-2.27362

eV/atom

Energy/atom

-7.96078

eV/atom

Energy above Hull

0.0415

eV/atom

Uncorrected Energy

-7.2274

eV/atom

Volume/atom

12.57

Å³

c/a Ratio

1.6838

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.041880

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.684

Element Family

Metalloid-Nonmetal

Solute Fraction

0.316

Interstitial Fraction

0.158

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0049

J/mol·K

Ω Parameter

0.5750

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.182%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7516

smaller = more stable mixing

VEC

4.632

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.989

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7669

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.613

Family

Interstitial Alloy

Matrix Element

O · 0.684

Related Tasks

Related computation task IDs (3)

aaachqhn aaadrsjr aaadznyu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1047928

Reference Citation

The crystal structure and related material properties of Mn3P3O13 were obtained from the Materials Project database (MP-ID: mp-1047928, 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_Mn3P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21814300
_cell_length_b   7.43618400
_cell_length_c   10.47021091
_cell_angle_alpha   80.55048769
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3P3O13
_chemical_formula_sum   'Mn6 P6 O26'
_cell_volume   477.56536544
_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  0.25000000  0.63186300  0.19681100  1.0
  Mn  Mn1  1  0.75000000  0.36813700  0.80318900  1.0
  Mn  Mn2  1  0.25000000  0.23431900  0.44743400  1.0
  Mn  Mn3  1  0.50000000  0.00000000  0.00000000  1.0
  Mn  Mn4  1  0.75000000  0.76568100  0.55256600  1.0
  Mn  Mn5  1  0.00000000  0.00000000  0.00000000  1.0
  P  P6  1  0.25000000  0.78677700  0.47371700  1.0
  P  P7  1  0.75000000  0.21322300  0.52628300  1.0
  P  P8  1  0.25000000  0.26060900  0.76822200  1.0
  P  P9  1  0.75000000  0.73939100  0.23177800  1.0
  P  P10  1  0.75000000  0.69335800  0.88328100  1.0
  P  P11  1  0.25000000  0.30664200  0.11671900  1.0
  O  O12  1  0.75000000  0.64841900  0.74122000  1.0
  O  O13  1  0.55359900  0.25931000  0.43524100  1.0
  O  O14  1  0.25000000  0.19733300  0.63752400  1.0
  O  O15  1  0.54499500  0.79734800  0.91099800  1.0
  O  O16  1  0.75000000  0.35160700  0.62306200  1.0
  O  O17  1  0.75000000  0.12538000  0.89984000  1.0
  O  O18  1  0.25000000  0.64839300  0.37693800  1.0
  O  O19  1  0.04499500  0.20265200  0.08900200  1.0
  O  O20  1  0.25000000  0.98110000  0.40014900  1.0
  O  O21  1  0.75000000  0.01890000  0.59985100  1.0
  O  O22  1  0.05446900  0.37226400  0.79729900  1.0
  O  O23  1  0.25000000  0.87462000  0.10016000  1.0
  O  O24  1  0.55446900  0.62773600  0.20270100  1.0
  O  O25  1  0.75000000  0.49135800  0.95349000  1.0
  O  O26  1  0.75000000  0.80266700  0.36247600  1.0
  O  O27  1  0.45500500  0.20265200  0.08900200  1.0
  O  O28  1  0.94640100  0.25931000  0.43524100  1.0
  O  O29  1  0.44640100  0.74069000  0.56475900  1.0
  O  O30  1  0.44553100  0.37226400  0.79729900  1.0
  O  O31  1  0.25000000  0.35158100  0.25878000  1.0
  O  O32  1  0.75000000  0.92017100  0.12179800  1.0
  O  O33  1  0.25000000  0.07982900  0.87820200  1.0
  O  O34  1  0.94553100  0.62773600  0.20270100  1.0
  O  O35  1  0.95500500  0.79734800  0.91099800  1.0
  O  O36  1  0.05359900  0.74069000  0.56475900  1.0
  O  O37  1  0.25000000  0.50864200  0.04651000  1.0

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