Mn3FeSn2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-776118 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Mn3FeSn2(PO4)6

MP-ID

mp-776118

Elements

Sites

Density

3.6694

g/cm³

Volume

465.17

Å³

Cell a

8.5873

Cell b

8.5873

Cell c

8.5873

α Angle

61.73

β Angle

61.73

γ Angle

61.73

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
14.41	6.1477	29.7	(1,1,0)
20.16	4.4057	100.0	(1,0,-1)
20.70	4.2907	1.4	(2,1,1)
23.95	3.7161	66.8	(2,1,0)
24.86	3.5811	26.3	(2,0,0)
25.76	3.4591	4.6	(2,2,2)
31.31	2.8568	2.8	(1,0,-2)
31.31	2.8568	5.6	(2,0,-1)
32.21	2.7789	15.7	(2,1,-1)
32.92	2.7207	94.6	(3,2,1)
35.29	2.5436	49.0	(2,-1,-1)
36.58	2.4562	1.7	(3,3,2)
37.99	2.3686	1.1	(3,2,0)
40.97	2.2029	5.4	(2,0,-2)
42.12	2.1454	9.8	(4,2,2)
43.10	2.0990	1.0	(3,1,-1)
43.65	2.0738	1.2	(3,0,-1)
44.20	2.0492	17.8	(3,3,0)
44.34	2.0431	2.2	(4,3,2)
46.33	1.9597	1.0	(3,2,-1)
46.33	1.9597	2.0	(3,-1,2)
47.12	1.9288	25.2	(4,3,1)
48.27	1.8855	2.1	(4,1,0)
48.27	1.8855	1.0	(4,0,1)

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Energy Properties

Formation Energy/atom

-2.37562

eV/atom

Energy/atom

-7.79838

eV/atom

Energy above Hull

0.0906

eV/atom

Uncorrected Energy

-7.1387

eV/atom

Volume/atom

12.92

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.0023

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.040850

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

0.6539

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.921%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7134

smaller = more stable mixing

VEC

4.528

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.878

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabzkdn aaaczbyc aaadrxwh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776118

Reference Citation

The crystal structure and related material properties of Mn3FeSn2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-776118, 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

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Raw CIF Data

# generated using pymatgen
data_Mn3FeSn2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.58728093
_cell_length_b   8.58728093
_cell_length_c   8.58728118
_cell_angle_alpha   61.73452849
_cell_angle_beta   61.73452849
_cell_angle_gamma   61.73452313
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3FeSn2(PO4)6
_chemical_formula_sum   'Mn3 Fe1 Sn2 P6 O24'
_cell_volume   465.17219048
_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  0.84763700  0.84763700  0.84763700  1.0
  Mn  Mn1  1  0.65326200  0.65326200  0.65326200  1.0
  Mn  Mn2  1  0.34886000  0.34886000  0.34886000  1.0
  Fe  Fe3  1  0.15060100  0.15060100  0.15060100  1.0
  Sn  Sn4  1  0.99924600  0.99924600  0.99924600  1.0
  Sn  Sn5  1  0.49988500  0.49988500  0.49988500  1.0
  P  P6  1  0.95053600  0.24908900  0.54958900  1.0
  P  P7  1  0.54958900  0.95053600  0.24908900  1.0
  P  P8  1  0.75102500  0.44455400  0.05505700  1.0
  P  P9  1  0.44455400  0.05505700  0.75102500  1.0
  P  P10  1  0.05505700  0.75102500  0.44455400  1.0
  P  P11  1  0.24908900  0.54958900  0.95053600  1.0
  O  O12  1  0.90913800  0.68003800  0.47645400  1.0
  O  O13  1  0.68003800  0.47645400  0.90913800  1.0
  O  O14  1  0.93043000  0.09688400  0.75227000  1.0
  O  O15  1  0.47645400  0.90913800  0.68003800  1.0
  O  O16  1  0.00266500  0.17158400  0.39760000  1.0
  O  O17  1  0.74818300  0.39726200  0.56258000  1.0
  O  O18  1  0.75227000  0.93043000  0.09688400  1.0
  O  O19  1  0.56258000  0.74818300  0.39726200  1.0
  O  O20  1  0.82183100  0.59434500  0.01700100  1.0
  O  O21  1  0.39726200  0.56258000  0.74818300  1.0
  O  O22  1  0.90735500  0.24195600  0.07509300  1.0
  O  O23  1  0.59434500  0.01700100  0.82183100  1.0
  O  O24  1  0.39760000  0.00266500  0.17158400  1.0
  O  O25  1  0.09688400  0.75227000  0.93043000  1.0
  O  O26  1  0.60173100  0.42260400  0.25886900  1.0
  O  O27  1  0.17158400  0.39760000  0.00266500  1.0
  O  O28  1  0.42260400  0.25886900  0.60173100  1.0
  O  O29  1  0.24195600  0.07509300  0.90735500  1.0
  O  O30  1  0.25886900  0.60173100  0.42260400  1.0
  O  O31  1  0.01700100  0.82183100  0.59434500  1.0
  O  O32  1  0.51588600  0.09410900  0.32479100  1.0
  O  O33  1  0.07509300  0.90735500  0.24195600  1.0
  O  O34  1  0.32479100  0.51588600  0.09410900  1.0
  O  O35  1  0.09410900  0.32479100  0.51588600  1.0

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