NbFe3Cu2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-776142 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

NbFe3Cu2(PO4)6

MP-ID

mp-776142

Elements

Sites

Density

3.4567

g/cm³

Volume

459.89

Å³

Cell a

8.6513

Cell b

8.6513

Cell c

8.6513

α Angle

60.20

β Angle

60.20

γ Angle

60.20

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	7.0812	1.6	(0,1,0)
14.46	6.1264	2.4	(1,1,0)
20.47	4.3385	100.0	(1,0,-1)
20.53	4.3256	12.6	(2,1,1)
24.08	3.6954	81.5	(2,1,0)
24.14	3.6874	1.5	(2,2,1)
25.15	3.5406	4.8	(0,0,2)
25.15	3.5406	9.6	(2,0,0)
29.15	3.0632	11.0	(2,2,0)
31.79	2.8150	13.1	(2,0,-1)
32.64	2.7431	5.8	(2,1,-1)
32.72	2.7366	75.7	(3,2,1)
35.85	2.5048	40.3	(2,-1,-1)
35.89	2.5024	1.5	(1,3,0)
35.89	2.5024	1.6	(3,1,0)
36.00	2.4949	3.3	(3,3,2)
38.16	2.3583	1.3	(3,2,0)
41.63	2.1693	3.5	(2,0,-2)
41.76	2.1628	3.3	(2,2,4)
41.76	2.1628	6.7	(4,2,2)
43.66	2.0734	2.5	(3,1,-1)
43.73	2.0699	1.8	(4,2,1)
43.80	2.0671	3.8	(4,3,2)
44.36	2.0421	9.5	(4,1,1)

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Energy Properties

Formation Energy/atom

-2.31328

eV/atom

Energy/atom

-7.72866

eV/atom

Energy above Hull

0.0601

eV/atom

Uncorrected Energy

-7.0827

eV/atom

Volume/atom

12.77

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.2205

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.033100

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

1.1141

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.272%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6875

smaller = more stable mixing

VEC

4.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.032

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkjq aaadzgml

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776142

Reference Citation

The crystal structure and related material properties of NbFe3Cu2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-776142, 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_NbFe3Cu2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65130373
_cell_length_b   8.65130389
_cell_length_c   8.65130419
_cell_angle_alpha   60.19655586
_cell_angle_beta   60.19655549
_cell_angle_gamma   60.19655225
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe3Cu2(PO4)6
_chemical_formula_sum   'Nb1 Fe3 Cu2 P6 O24'
_cell_volume   459.89468776
_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  0.85813500  0.85813500  0.85813500  1.0
  Fe  Fe1  1  0.14547200  0.14547200  0.14547200  1.0
  Fe  Fe2  1  0.35594800  0.35594800  0.35594800  1.0
  Fe  Fe3  1  0.64473300  0.64473300  0.64473300  1.0
  Cu  Cu4  1  0.00606600  0.00606600  0.00606600  1.0
  Cu  Cu5  1  0.50047200  0.50047200  0.50047200  1.0
  P  P6  1  0.04555400  0.74770800  0.45116900  1.0
  P  P7  1  0.45116900  0.04555400  0.74770800  1.0
  P  P8  1  0.74770800  0.45116900  0.04555400  1.0
  P  P9  1  0.25719500  0.53623200  0.95674700  1.0
  P  P10  1  0.53623200  0.95674700  0.25719500  1.0
  P  P11  1  0.95674700  0.25719500  0.53623200  1.0
  O  O12  1  0.11594900  0.30939100  0.50564500  1.0
  O  O13  1  0.30939100  0.50564500  0.11594900  1.0
  O  O14  1  0.05938400  0.91446400  0.26255400  1.0
  O  O15  1  0.50564500  0.11594900  0.30939100  1.0
  O  O16  1  0.99732000  0.80981300  0.61769000  1.0
  O  O17  1  0.23721100  0.58607100  0.44581600  1.0
  O  O18  1  0.26255400  0.05938400  0.91446400  1.0
  O  O19  1  0.44581600  0.23721100  0.58607100  1.0
  O  O20  1  0.19172500  0.38312100  0.99425800  1.0
  O  O21  1  0.58607100  0.44581600  0.23721100  1.0
  O  O22  1  0.08904900  0.73294400  0.93871900  1.0
  O  O23  1  0.38312100  0.99425800  0.19172500  1.0
  O  O24  1  0.61769000  0.99732000  0.80981300  1.0
  O  O25  1  0.91446400  0.26255400  0.05938400  1.0
  O  O26  1  0.41585500  0.55672700  0.76167800  1.0
  O  O27  1  0.80981300  0.61769000  0.99732000  1.0
  O  O28  1  0.55672700  0.76167800  0.41585500  1.0
  O  O29  1  0.73294400  0.93871900  0.08904900  1.0
  O  O30  1  0.76167800  0.41585500  0.55672700  1.0
  O  O31  1  0.99425800  0.19172500  0.38312100  1.0
  O  O32  1  0.49393100  0.88446500  0.69078900  1.0
  O  O33  1  0.93871900  0.08904900  0.73294400  1.0
  O  O34  1  0.69078900  0.49393100  0.88446500  1.0
  O  O35  1  0.88446500  0.69078900  0.49393100  1.0

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