Mn2Fe3Sn(PO4)6

High-Entropy Materials HEA

MP-ID: mp-850538 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Mn2Fe3Sn(PO4)6

MP-ID

mp-850538

Elements

Sites

Density

3.4626

g/cm³

Volume

463.24

Å³

Cell a

8.6752

Cell b

8.6752

Cell c

8.6752

α Angle

60.15

β Angle

60.15

γ Angle

60.15

Space Group

Point Group

Crystal System

Trigonal

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
12.47	7.0968	7.2	(1,0,0)
12.51	7.0751	2.8	(1,1,1)
14.42	6.1413	5.4	(1,1,0)
20.43	4.3475	100.0	(1,0,-1)
20.48	4.3376	23.0	(2,1,1)
24.00	3.7072	2.3	(1,1,-1)
24.03	3.7041	88.3	(2,1,0)
24.07	3.6979	2.7	(2,2,1)
25.10	3.5484	10.6	(2,0,0)
25.17	3.5376	1.2	(2,2,2)
29.08	3.0706	16.0	(2,2,0)
31.72	2.8209	14.7	(2,0,-1)
31.77	2.8168	1.2	(3,1,1)
32.57	2.7490	4.0	(2,1,-1)
32.63	2.7439	26.5	(3,2,1)
32.63	2.7439	53.0	(3,1,2)
35.77	2.5100	43.7	(2,-1,-1)
35.80	2.5081	8.2	(3,1,0)
35.89	2.5024	2.3	(3,3,2)
38.04	2.3656	1.4	(2,2,-1)
38.07	2.3640	2.8	(3,2,0)
41.54	2.1738	3.6	(2,0,-2)
41.64	2.1688	6.1	(4,2,2)
41.64	2.1688	3.0	(2,2,4)

Get direct link

Energy Properties

Formation Energy/atom

-2.38555

eV/atom

Energy/atom

-7.91299

eV/atom

Energy above Hull

0.0310

eV/atom

Uncorrected Energy

-7.1743

eV/atom

Volume/atom

12.87

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

24.1851

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.052210

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

1.0361

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6144

J/mol·K

Ω Parameter

0.7167

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.528%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7050

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.072

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkcr aaadzkll

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850538

Reference Citation

The crystal structure and related material properties of Mn2Fe3Sn(PO4)6 were obtained from the Materials Project database (MP-ID: mp-850538, 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_Mn2Fe3Sn(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.67517235
_cell_length_b   8.67517235
_cell_length_c   8.67517196
_cell_angle_alpha   60.15159121
_cell_angle_beta   60.15159121
_cell_angle_gamma   60.15158984
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2Fe3Sn(PO4)6
_chemical_formula_sum   'Mn2 Fe3 Sn1 P6 O24'
_cell_volume   463.24205037
_cell_formula_units_Z   1
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  0.99646900  0.99646900  0.99646900  1.0
  Mn  Mn1  1  0.50066300  0.50066300  0.50066300  1.0
  Fe  Fe2  1  0.85390600  0.85390600  0.85390600  1.0
  Fe  Fe3  1  0.64653400  0.64653400  0.64653400  1.0
  Fe  Fe4  1  0.35458500  0.35458500  0.35458500  1.0
  Sn  Sn5  1  0.14454400  0.14454400  0.14454400  1.0
  P  P6  1  0.74661500  0.45940600  0.04515400  1.0
  P  P7  1  0.45940600  0.04515400  0.74661500  1.0
  P  P8  1  0.04515400  0.74661500  0.45940600  1.0
  P  P9  1  0.95287800  0.25204200  0.54801200  1.0
  P  P10  1  0.54801200  0.95287800  0.25204200  1.0
  P  P11  1  0.25204200  0.54801200  0.95287800  1.0
  O  O12  1  0.89003300  0.68424500  0.49674600  1.0
  O  O13  1  0.68424500  0.49674600  0.89003300  1.0
  O  O14  1  0.93800000  0.08899100  0.74026500  1.0
  O  O15  1  0.49674600  0.89003300  0.68424500  1.0
  O  O16  1  0.98403300  0.19006100  0.39287500  1.0
  O  O17  1  0.75832100  0.41342100  0.56325100  1.0
  O  O18  1  0.74026500  0.93800000  0.08899100  1.0
  O  O19  1  0.56325100  0.75832100  0.41342100  1.0
  O  O20  1  0.81325400  0.61217500  0.00595400  1.0
  O  O21  1  0.41342100  0.56325100  0.75832100  1.0
  O  O22  1  0.90970900  0.26122600  0.05916000  1.0
  O  O23  1  0.61217600  0.00595400  0.81325400  1.0
  O  O24  1  0.39287500  0.98403300  0.19006100  1.0
  O  O25  1  0.08899100  0.74026500  0.93800000  1.0
  O  O26  1  0.58743200  0.44102300  0.24128700  1.0
  O  O27  1  0.19006100  0.39287500  0.98403300  1.0
  O  O28  1  0.44102300  0.24128700  0.58743200  1.0
  O  O29  1  0.26122600  0.05916000  0.90970900  1.0
  O  O30  1  0.24128700  0.58743200  0.44102300  1.0
  O  O31  1  0.00595400  0.81325400  0.61217500  1.0
  O  O32  1  0.50269100  0.11275900  0.31228000  1.0
  O  O33  1  0.05916000  0.90970900  0.26122600  1.0
  O  O34  1  0.31228000  0.50269100  0.11275900  1.0
  O  O35  1  0.11275900  0.31228000  0.50269100  1.0

Get direct link