NbCr2Fe3(PO4)6

High-Entropy Materials HEA

MP-ID: mp-793763 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

NbCr2Fe3(PO4)6

MP-ID

mp-793763

Elements

Sites

Density

3.2774

g/cm³

Volume

473.35

Å³

Cell a

8.7708

Cell b

8.7708

Cell c

8.7708

α Angle

59.66

β Angle

59.66

γ Angle

59.66

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
12.33	7.1799	1.2	(1,1,1)
12.41	7.1301	3.3	(1,0,0)
14.32	6.1856	2.0	(1,1,0)
20.25	4.3853	21.0	(2,1,1)
20.36	4.3625	99.7	(1,0,-1)
23.78	3.7424	1.8	(2,2,1)
23.87	3.7283	100.0	(2,1,0)
24.98	3.5651	11.2	(2,0,0)
28.87	3.0928	15.1	(2,2,0)
31.60	2.8312	15.1	(2,0,-1)
32.29	2.7720	83.8	(3,2,1)
32.43	2.7605	2.9	(2,1,-1)
35.39	2.5363	1.3	(3,3,2)
35.58	2.5231	2.5	(3,1,0)
35.58	2.5231	5.0	(3,0,1)
35.65	2.5187	41.8	(2,-1,-1)
37.79	2.3804	1.4	(3,2,0)
41.17	2.1926	7.8	(4,2,2)
41.39	2.1813	2.6	(2,0,-2)
43.11	2.0983	1.6	(4,3,2)
43.11	2.0983	3.2	(4,2,3)
43.22	2.0933	2.0	(4,2,1)
43.35	2.0871	3.3	(3,1,-1)
43.91	2.0619	7.7	(3,3,0)

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Energy Properties

Formation Energy/atom

-2.44678

eV/atom

Energy/atom

-8.17071

eV/atom

Energy above Hull

0.1096

eV/atom

Uncorrected Energy

-7.4137

eV/atom

Volume/atom

13.15

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

22.9121

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.048400

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

1.3935

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.272%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7099

smaller = more stable mixing

VEC

4.639

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.707

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabupga aaaczcna aaadrtpn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-793763

Reference Citation

The crystal structure and related material properties of NbCr2Fe3(PO4)6 were obtained from the Materials Project database (MP-ID: mp-793763, 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_NbCr2Fe3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.77078530
_cell_length_b   8.77078530
_cell_length_c   8.77078475
_cell_angle_alpha   59.65525180
_cell_angle_beta   59.65525180
_cell_angle_gamma   59.65524970
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCr2Fe3(PO4)6
_chemical_formula_sum   'Nb1 Cr2 Fe3 P6 O24'
_cell_volume   473.35302126
_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  0.85532000  0.85532000  0.85532000  1.0
  Cr  Cr1  1  0.00869800  0.00869800  0.00869800  1.0
  Cr  Cr2  1  0.50071000  0.50071000  0.50071000  1.0
  Fe  Fe3  1  0.14898600  0.14898600  0.14898600  1.0
  Fe  Fe4  1  0.35473800  0.35473800  0.35473800  1.0
  Fe  Fe5  1  0.64426400  0.64426400  0.64426400  1.0
  P  P6  1  0.45055800  0.74786100  0.04383600  1.0
  P  P7  1  0.54004100  0.25405400  0.95640100  1.0
  P  P8  1  0.95640100  0.54004100  0.25405400  1.0
  P  P9  1  0.25405400  0.95640100  0.54004100  1.0
  P  P10  1  0.74786100  0.04383600  0.45055800  1.0
  P  P11  1  0.04383600  0.45055800  0.74786100  1.0
  O  O12  1  0.31043000  0.11309300  0.50504000  1.0
  O  O13  1  0.50504000  0.31043000  0.11309300  1.0
  O  O14  1  0.91351100  0.05972800  0.26159300  1.0
  O  O15  1  0.11309300  0.50504000  0.31043000  1.0
  O  O16  1  0.81598600  0.99018500  0.61386000  1.0
  O  O17  1  0.58937400  0.23649900  0.44513300  1.0
  O  O18  1  0.05972800  0.26159300  0.91351100  1.0
  O  O19  1  0.23649900  0.44513300  0.58937400  1.0
  O  O20  1  0.39055800  0.18356700  0.99875100  1.0
  O  O21  1  0.44513300  0.58937400  0.23649900  1.0
  O  O22  1  0.73842100  0.08863500  0.93423600  1.0
  O  O23  1  0.99875100  0.39055800  0.18356700  1.0
  O  O24  1  0.99018500  0.61386000  0.81598600  1.0
  O  O25  1  0.26159300  0.91351100  0.05972800  1.0
  O  O26  1  0.56048700  0.41216000  0.76172700  1.0
  O  O27  1  0.61386000  0.81598600  0.99018500  1.0
  O  O28  1  0.76172700  0.56048700  0.41216000  1.0
  O  O29  1  0.93423600  0.73842100  0.08863500  1.0
  O  O30  1  0.41216000  0.76172700  0.56048700  1.0
  O  O31  1  0.18356700  0.99875100  0.39055800  1.0
  O  O32  1  0.88750700  0.49935100  0.68470100  1.0
  O  O33  1  0.08863500  0.93423600  0.73842100  1.0
  O  O34  1  0.49935100  0.68470100  0.88750700  1.0
  O  O35  1  0.68470100  0.88750700  0.49935100  1.0

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