Mn3Fe2Sn(PO4)6

High-Entropy Materials HEA

MP-ID: mp-776652 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Mn3Fe2Sn(PO4)6

MP-ID

mp-776652

Elements

Sites

Density

3.5079

g/cm³

Volume

456.83

Å³

Cell a

8.6063

Cell b

8.6063

Cell c

8.6063

α Angle

60.60

β Angle

60.60

γ Angle

60.60

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
12.50	7.0796	10.3	(1,0,0)
12.65	6.9951	3.1	(1,1,1)
14.49	6.1126	8.9	(1,1,0)
20.45	4.3420	45.7	(1,-1,0)
20.45	4.3420	91.4	(1,0,-1)
20.64	4.3028	29.4	(2,1,1)
24.04	3.7013	3.5	(1,1,-1)
24.12	3.6891	40.5	(2,0,1)
24.12	3.6891	81.0	(2,1,0)
24.29	3.6650	3.9	(2,2,1)
25.16	3.5398	17.8	(2,0,0)
25.47	3.4976	1.6	(2,2,2)
29.22	3.0563	15.3	(2,0,2)
29.22	3.0563	7.6	(2,2,0)
31.77	2.8168	7.3	(2,-1,0)
31.77	2.8168	14.5	(2,0,-1)
31.96	2.8006	1.7	(3,1,1)
32.14	2.7848	1.7	(3,2,2)
32.64	2.7436	7.8	(2,1,-1)
32.88	2.7238	100.0	(3,2,1)
35.82	2.5068	60.1	(2,-1,-1)
35.93	2.4992	9.3	(3,1,0)
36.27	2.4768	4.6	(3,3,2)
38.13	2.3599	2.1	(2,2,-1)

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Energy Properties

Formation Energy/atom

-2.34891

eV/atom

Energy/atom

-7.89557

eV/atom

Energy above Hull

0.0830

eV/atom

Uncorrected Energy

-7.1732

eV/atom

Volume/atom

12.69

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

21.6853

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.047470

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

0.6943

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.571%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7187

smaller = more stable mixing

VEC

4.639

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.103

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaczbmi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776652

Reference Citation

The crystal structure and related material properties of Mn3Fe2Sn(PO4)6 were obtained from the Materials Project database (MP-ID: mp-776652, 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_Mn3Fe2Sn(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.60629797
_cell_length_b   8.60629797
_cell_length_c   8.60629816
_cell_angle_alpha   60.59742036
_cell_angle_beta   60.59742036
_cell_angle_gamma   60.59742361
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Fe2Sn(PO4)6
_chemical_formula_sum   'Mn3 Fe2 Sn1 P6 O24'
_cell_volume   456.83031723
_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  0.14387200  0.14387200  0.14387200  1.0
  Mn  Mn1  1  0.35651700  0.35651700  0.35651700  1.0
  Mn  Mn2  1  0.64291000  0.64291000  0.64291000  1.0
  Fe  Fe3  1  0.00363300  0.00363300  0.00363300  1.0
  Fe  Fe4  1  0.50041400  0.50041400  0.50041400  1.0
  Sn  Sn5  1  0.85683900  0.85683900  0.85683900  1.0
  P  P6  1  0.95875700  0.53963300  0.25363000  1.0
  P  P7  1  0.25363000  0.95875700  0.53963300  1.0
  P  P8  1  0.53963300  0.25363000  0.95875700  1.0
  P  P9  1  0.45130700  0.74708700  0.04562500  1.0
  P  P10  1  0.74708700  0.04562500  0.45130700  1.0
  P  P11  1  0.04562500  0.45130700  0.74708700  1.0
  O  O12  1  0.50554700  0.31342500  0.11695800  1.0
  O  O13  1  0.11695800  0.50554700  0.31342500  1.0
  O  O14  1  0.25822200  0.90894900  0.06165700  1.0
  O  O15  1  0.31342500  0.11695800  0.50554700  1.0
  O  O16  1  0.60793600  0.80694600  0.01721600  1.0
  O  O17  1  0.43899500  0.58426000  0.24195600  1.0
  O  O18  1  0.90894900  0.06165700  0.25822200  1.0
  O  O19  1  0.58426000  0.24195600  0.43899500  1.0
  O  O20  1  0.98925100  0.38617500  0.19107900  1.0
  O  O21  1  0.24195600  0.43899500  0.58426000  1.0
  O  O22  1  0.94500900  0.73853400  0.09160400  1.0
  O  O23  1  0.19107900  0.98925100  0.38617500  1.0
  O  O24  1  0.80694600  0.01721600  0.60793600  1.0
  O  O25  1  0.06165700  0.25822200  0.90894900  1.0
  O  O26  1  0.76207700  0.55647400  0.41278300  1.0
  O  O27  1  0.01721600  0.60793600  0.80694600  1.0
  O  O28  1  0.41278300  0.76207700  0.55647400  1.0
  O  O29  1  0.09160400  0.94500900  0.73853400  1.0
  O  O30  1  0.55647400  0.41278300  0.76207700  1.0
  O  O31  1  0.38617500  0.19107900  0.98925100  1.0
  O  O32  1  0.69075400  0.88516700  0.48880100  1.0
  O  O33  1  0.73853400  0.09160400  0.94500900  1.0
  O  O34  1  0.88516700  0.48880100  0.69075400  1.0
  O  O35  1  0.48880100  0.69075400  0.88516700  1.0

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