NbFe3(PO4)6

High-Entropy Materials HEA

MP-ID: mp-775868 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

NbFe3(PO4)6

MP-ID

mp-775868

Elements

Sites

Density

2.7899

g/cm³

Volume

494.17

Å³

Cell a

8.9743

Cell b

8.9743

Cell c

8.9743

α Angle

58.55

β Angle

58.55

γ Angle

58.55

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
11.95	7.4066	1.3	(1,1,1)
12.31	7.1922	3.4	(1,0,0)
14.12	6.2735	52.6	(1,1,0)
19.80	4.4850	25.4	(1,1,2)
19.80	4.4850	50.8	(2,1,1)
20.23	4.3887	41.9	(1,0,-1)
23.18	3.8365	1.3	(2,2,1)
23.56	3.7756	100.0	(2,1,0)
23.75	3.7463	1.3	(1,1,-1)
24.03	3.7033	3.8	(2,2,2)
24.76	3.5961	1.5	(2,0,0)
28.45	3.1368	58.4	(2,2,0)
31.40	2.8493	15.0	(2,0,-1)
31.61	2.8303	26.7	(3,1,2)
31.61	2.8303	13.3	(3,2,1)
34.38	2.6088	2.3	(3,3,2)
35.17	2.5519	16.3	(3,1,0)
35.43	2.5338	18.9	(2,-1,-1)
40.21	2.2425	3.0	(4,2,2)
41.99	2.1518	5.9	(4,3,2)
42.38	2.1327	1.0	(4,3,3)
42.44	2.1301	1.8	(4,1,2)
42.99	2.1039	3.9	(3,1,-1)
43.27	2.0912	1.7	(3,0,3)

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Energy Properties

Formation Energy/atom

-2.31924

eV/atom

Energy/atom

-7.81204

eV/atom

Energy above Hull

0.0698

eV/atom

Uncorrected Energy

-7.1280

eV/atom

Volume/atom

14.53

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.0034

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022270

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.706

Element Family

Metalloid-Nonmetal

Solute Fraction

0.294

Interstitial Fraction

0.176

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8699

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2323

J/mol·K

Ω Parameter

0.7802

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.438%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6560

smaller = more stable mixing

VEC

4.559

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.109

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6275

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjvd aaadzuzw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775868

Reference Citation

The crystal structure and related material properties of NbFe3(PO4)6 were obtained from the Materials Project database (MP-ID: mp-775868, 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_NbFe3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.97433240
_cell_length_b   8.97433240
_cell_length_c   8.97433282
_cell_angle_alpha   58.55273934
_cell_angle_beta   58.55273934
_cell_angle_gamma   58.55274425
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe3(PO4)6
_chemical_formula_sum   'Nb1 Fe3 P6 O24'
_cell_volume   494.16748963
_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
  Nb  Nb0  1  0.85960200  0.85960200  0.85960200  1.0
  Fe  Fe1  1  0.14276200  0.14276200  0.14276200  1.0
  Fe  Fe2  1  0.35798600  0.35798600  0.35798600  1.0
  Fe  Fe3  1  0.64322200  0.64322200  0.64322200  1.0
  P  P4  1  0.74992300  0.03550600  0.46254500  1.0
  P  P5  1  0.03550600  0.46254500  0.74992300  1.0
  P  P6  1  0.46254500  0.74992300  0.03550600  1.0
  P  P7  1  0.52819800  0.25775100  0.96594900  1.0
  P  P8  1  0.96594900  0.52819800  0.25775100  1.0
  P  P9  1  0.25775100  0.96594900  0.52819800  1.0
  O  O10  1  0.27598500  0.13639000  0.50845300  1.0
  O  O11  1  0.50845300  0.27598500  0.13639000  1.0
  O  O12  1  0.91940800  0.06467900  0.28611200  1.0
  O  O13  1  0.13639000  0.50845300  0.27598500  1.0
  O  O14  1  0.57734700  0.20990900  0.44454200  1.0
  O  O15  1  0.78433500  0.99760800  0.63436000  1.0
  O  O16  1  0.06467900  0.28611200  0.91940800  1.0
  O  O17  1  0.20990900  0.44454200  0.57734700  1.0
  O  O18  1  0.44454200  0.57734700  0.20990900  1.0
  O  O19  1  0.35971400  0.22932500  0.99378600  1.0
  O  O20  1  0.70560200  0.08322400  0.93238100  1.0
  O  O21  1  0.99378600  0.35971400  0.22932500  1.0
  O  O22  1  0.99760800  0.63436000  0.78433500  1.0
  O  O23  1  0.28611200  0.91940800  0.06467900  1.0
  O  O24  1  0.63436000  0.78433500  0.99760800  1.0
  O  O25  1  0.55494600  0.42775100  0.79131200  1.0
  O  O26  1  0.79131200  0.55494600  0.42775100  1.0
  O  O27  1  0.93238100  0.70560200  0.08322400  1.0
  O  O28  1  0.22932500  0.99378600  0.35971400  1.0
  O  O29  1  0.42775100  0.79131200  0.55494600  1.0
  O  O30  1  0.86487100  0.48923300  0.72528200  1.0
  O  O31  1  0.08322400  0.93238100  0.70560200  1.0
  O  O32  1  0.48923300  0.72528200  0.86487100  1.0
  O  O33  1  0.72528200  0.86487100  0.48923300  1.0

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