Mn3NbFe2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-776208 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Mn3NbFe2(PO4)6

MP-ID

mp-776208

Elements

Sites

Density

3.3581

g/cm³

Volume

464.45

Å³

Cell a

8.6421

Cell b

8.6421

Cell c

8.6422

α Angle

60.78

β Angle

60.78

γ Angle

60.78

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
12.42	7.1252	4.3	(1,0,0)
12.62	7.0143	1.4	(1,1,1)
14.41	6.1462	2.7	(1,1,0)
20.31	4.3720	66.1	(1,0,-1)
20.31	4.3720	33.1	(1,-1,0)
20.56	4.3205	17.3	(2,1,1)
23.88	3.7264	1.3	(1,1,-1)
23.98	3.7103	100.0	(2,1,0)
24.19	3.6786	1.6	(2,2,1)
24.99	3.5626	14.5	(2,0,0)
29.06	3.0731	13.8	(2,2,0)
31.55	2.8360	5.4	(1,0,-2)
31.55	2.8360	10.7	(2,0,-1)
32.42	2.7618	3.3	(2,1,-1)
32.42	2.7618	1.6	(2,-1,1)
32.74	2.7357	76.6	(3,2,1)
35.57	2.5242	44.3	(2,-1,-1)
35.71	2.5141	5.6	(3,1,0)
36.15	2.4847	2.3	(3,3,2)
38.02	2.3667	1.9	(3,2,0)
41.30	2.1860	2.8	(2,0,-2)
41.82	2.1602	10.7	(4,2,2)
43.36	2.0870	2.9	(3,1,-1)
43.67	2.0729	1.9	(4,2,1)

Get direct link

Energy Properties

Formation Energy/atom

-2.46446

eV/atom

Energy/atom

-8.18033

eV/atom

Energy above Hull

0.0858

eV/atom

Uncorrected Energy

-7.4580

eV/atom

Volume/atom

12.90

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.043060

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

0.7810

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.226%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7347

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.335

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzrww

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776208

Reference Citation

The crystal structure and related material properties of Mn3NbFe2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-776208, 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_Mn3NbFe2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.64214453
_cell_length_b   8.64214453
_cell_length_c   8.64214509
_cell_angle_alpha   60.78104994
_cell_angle_beta   60.78104994
_cell_angle_gamma   60.78104689
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3NbFe2(PO4)6
_chemical_formula_sum   'Mn3 Nb1 Fe2 P6 O24'
_cell_volume   464.44551957
_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  0.14561800  0.14561800  0.14561800  1.0
  Mn  Mn1  1  0.35664600  0.35664600  0.35664600  1.0
  Mn  Mn2  1  0.64343300  0.64343300  0.64343300  1.0
  Nb  Nb3  1  0.85749500  0.85749500  0.85749500  1.0
  Fe  Fe4  1  0.00542500  0.00542500  0.00542500  1.0
  Fe  Fe5  1  0.50041300  0.50041300  0.50041300  1.0
  P  P6  1  0.45063000  0.74830200  0.04522400  1.0
  P  P7  1  0.53960800  0.25616600  0.95566200  1.0
  P  P8  1  0.95566200  0.53960800  0.25616600  1.0
  P  P9  1  0.25616600  0.95566200  0.53960800  1.0
  P  P10  1  0.74830200  0.04522400  0.45063000  1.0
  P  P11  1  0.04522400  0.45063000  0.74830200  1.0
  O  O12  1  0.31263000  0.11003000  0.51207300  1.0
  O  O13  1  0.51207300  0.31263000  0.11003000  1.0
  O  O14  1  0.91179300  0.05906400  0.26027700  1.0
  O  O15  1  0.11003000  0.51207300  0.31263000  1.0
  O  O16  1  0.81733800  0.99127000  0.61525600  1.0
  O  O17  1  0.59376700  0.23828400  0.44767100  1.0
  O  O18  1  0.05906400  0.26027700  0.91179300  1.0
  O  O19  1  0.23828400  0.44767100  0.59376700  1.0
  O  O20  1  0.38754300  0.19083100  0.98887400  1.0
  O  O21  1  0.44767100  0.59376700  0.23828400  1.0
  O  O22  1  0.73851900  0.09055700  0.93560800  1.0
  O  O23  1  0.98887400  0.38754300  0.19083100  1.0
  O  O24  1  0.99127000  0.61525600  0.81733800  1.0
  O  O25  1  0.26027700  0.91179300  0.05906400  1.0
  O  O26  1  0.55984300  0.41082300  0.75840900  1.0
  O  O27  1  0.61525600  0.81733800  0.99127000  1.0
  O  O28  1  0.75840900  0.55984300  0.41082300  1.0
  O  O29  1  0.93560800  0.73851900  0.09055700  1.0
  O  O30  1  0.41082300  0.75840900  0.55984300  1.0
  O  O31  1  0.19083100  0.98887400  0.38754300  1.0
  O  O32  1  0.88822200  0.48853800  0.68815400  1.0
  O  O33  1  0.09055700  0.93560800  0.73851900  1.0
  O  O34  1  0.48853800  0.68815400  0.88822200  1.0
  O  O35  1  0.68815400  0.88822200  0.48853800  1.0

Get direct link