NbCr3(PO4)6

High-Entropy Materials HEA

MP-ID: mp-780614 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

NbCr3(PO4)6

MP-ID

mp-780614

Elements

Sites

Density

2.8823

g/cm³

Volume

471.68

Å³

Cell a

8.8486

Cell b

8.8486

Cell c

8.8486

α Angle

58.38

β Angle

58.38

γ Angle

58.38

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
12.10	7.3122	1.3	(1,1,1)
12.51	7.0748	3.6	(1,0,0)
14.34	6.1765	48.7	(1,1,0)
20.08	4.4216	73.0	(2,1,1)
20.58	4.3152	38.8	(1,0,-1)
23.51	3.7836	1.5	(2,2,1)
23.94	3.7163	100.0	(2,1,0)
24.16	3.6840	1.7	(1,1,-1)
24.35	3.6561	4.2	(2,2,2)
25.18	3.5374	1.8	(2,0,0)
28.91	3.0882	54.9	(2,2,0)
31.94	2.8018	15.7	(2,0,-1)
32.09	2.7895	36.1	(3,2,1)
34.85	2.5743	1.6	(3,3,2)
35.75	2.5114	14.8	(3,1,0)
36.05	2.4914	16.9	(2,-1,-1)
40.82	2.2108	2.8	(4,2,2)
42.60	2.1223	6.3	(4,3,2)
43.11	2.0983	2.9	(4,2,1)
43.74	2.0694	4.4	(3,1,-1)
43.87	2.0638	1.0	(2,1,-2)
43.98	2.0588	2.3	(4,1,1)
44.48	2.0369	2.9	(3,0,-1)
46.13	1.9676	14.8	(4,3,1)

Get direct link

Energy Properties

Formation Energy/atom

-2.46116

eV/atom

Energy/atom

-8.05835

eV/atom

Energy above Hull

0.0658

eV/atom

Uncorrected Energy

-7.3970

eV/atom

Volume/atom

13.87

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.3853

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.007180

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

7.1721

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.770%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6844

smaller = more stable mixing

VEC

4.382

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.371

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6275

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzncu aaadalzi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780614

Reference Citation

The crystal structure and related material properties of NbCr3(PO4)6 were obtained from the Materials Project database (MP-ID: mp-780614, 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_NbCr3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.84855799
_cell_length_b   8.84855799
_cell_length_c   8.84855816
_cell_angle_alpha   58.37572243
_cell_angle_beta   58.37572243
_cell_angle_gamma   58.37572319
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCr3(PO4)6
_chemical_formula_sum   'Nb1 Cr3 P6 O24'
_cell_volume   471.67892848
_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  0.86056100  0.86056100  0.86056100  1.0
  Cr  Cr1  1  0.14329100  0.14329100  0.14329100  1.0
  Cr  Cr2  1  0.35721900  0.35721900  0.35721900  1.0
  Cr  Cr3  1  0.64287600  0.64287600  0.64287600  1.0
  P  P4  1  0.03597500  0.46027500  0.74985600  1.0
  P  P5  1  0.46027500  0.74985600  0.03597500  1.0
  P  P6  1  0.74985600  0.03597500  0.46027500  1.0
  P  P7  1  0.25950100  0.96730300  0.52620100  1.0
  P  P8  1  0.52620100  0.25950100  0.96730300  1.0
  P  P9  1  0.96730300  0.52620100  0.25950100  1.0
  O  O10  1  0.13823900  0.50416000  0.28268200  1.0
  O  O11  1  0.28268200  0.13823900  0.50416000  1.0
  O  O12  1  0.06466800  0.27978400  0.92185900  1.0
  O  O13  1  0.50416000  0.28268200  0.13823900  1.0
  O  O14  1  0.21714800  0.43404700  0.57753500  1.0
  O  O15  1  0.00637300  0.63349200  0.77868400  1.0
  O  O16  1  0.27978400  0.92185900  0.06466800  1.0
  O  O17  1  0.43404700  0.57753600  0.21714800  1.0
  O  O18  1  0.57753600  0.21714800  0.43404700  1.0
  O  O19  1  0.22382900  0.99332200  0.36123500  1.0
  O  O20  1  0.08329700  0.94002300  0.70887700  1.0
  O  O21  1  0.36123500  0.22382900  0.99332200  1.0
  O  O22  1  0.63349200  0.77868400  0.00637300  1.0
  O  O23  1  0.92185900  0.06466800  0.27978400  1.0
  O  O24  1  0.77868400  0.00637300  0.63349200  1.0
  O  O25  1  0.42843100  0.78629300  0.55704900  1.0
  O  O26  1  0.55704900  0.42843100  0.78629300  1.0
  O  O27  1  0.70887700  0.08329700  0.94002300  1.0
  O  O28  1  0.99332200  0.36123500  0.22382900  1.0
  O  O29  1  0.78629300  0.55704900  0.42843100  1.0
  O  O30  1  0.49012100  0.72116700  0.86462400  1.0
  O  O31  1  0.94002300  0.70887700  0.08329700  1.0
  O  O32  1  0.72116700  0.86462400  0.49012100  1.0
  O  O33  1  0.86462400  0.49012100  0.72116700  1.0

Get direct link