NbCu3(PO4)4

High-Entropy Materials HEA

MP-ID: mp-772046 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

NbCu3(PO4)4

MP-ID

mp-772046

Elements

Sites

Density

3.6816

g/cm³

Volume

299.23

Å³

Cell a

5.0057

Cell b

9.8993

Cell c

6.0401

α Angle

90.00

β Angle

90.00

γ Angle

88.76

Space Group

Point Group

Crystal System

Monoclinic

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
8.94	9.8970	3.3	(0,1,0)
14.67	6.0401	2.2	(0,0,1)
17.20	5.1558	3.9	(0,1,1)
17.72	5.0045	6.0	(1,0,0)
17.93	4.9485	100.0	(0,2,0)
19.70	4.5055	84.2	(1,1,0)
20.05	4.4276	38.9	(1,-1,0)
23.08	3.8536	2.4	(1,0,1)
23.24	3.8279	8.2	(0,2,1)
24.65	3.6114	55.9	(1,1,1)
24.94	3.5709	62.5	(1,-1,1)
25.03	3.5575	25.9	(1,2,0)
25.59	3.4813	3.2	(1,-2,0)
29.13	3.0653	21.1	(1,2,1)
29.58	3.0201	95.7	(0,0,2)
29.62	3.0162	19.2	(1,-2,1)
30.88	2.8953	2.8	(0,3,1)
32.17	2.7822	17.1	(1,3,0)
32.84	2.7274	12.5	(1,-3,0)
34.80	2.5779	9.3	(0,2,2)
35.53	2.5270	37.7	(1,3,1)
35.79	2.5086	28.4	(1,1,2)
36.00	2.4949	11.4	(1,-1,2)
36.14	2.4857	55.4	(1,-3,1)

Get direct link

Energy Properties

Formation Energy/atom

-2.19693

eV/atom

Energy/atom

-7.33143

eV/atom

Energy above Hull

0.0592

eV/atom

Uncorrected Energy

-6.8734

eV/atom

Volume/atom

12.47

Å³

c/a Ratio

1.2067

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9997

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.006680

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

0.9613

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9921

J/mol·K

Ω Parameter

1.6674

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.014%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6855

smaller = more stable mixing

VEC

5.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.791

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6934

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzibi aaadyugh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772046

Reference Citation

The crystal structure and related material properties of NbCu3(PO4)4 were obtained from the Materials Project database (MP-ID: mp-772046, 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_NbCu3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.00566535
_cell_length_b   9.89929276
_cell_length_c   6.04011300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   88.75950892
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCu3(PO4)4
_chemical_formula_sum   'Nb1 Cu3 P4 O16'
_cell_volume   299.23283563
_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  0.96788800  0.28122100  0.25000000  1.0
  Cu  Cu1  1  0.05109000  0.72250900  0.75000000  1.0
  Cu  Cu2  1  0.39484300  0.20298400  0.75000000  1.0
  Cu  Cu3  1  0.58887600  0.78427900  0.25000000  1.0
  P  P4  1  0.08856600  0.61260500  0.25000000  1.0
  P  P5  1  0.40385800  0.09111400  0.25000000  1.0
  P  P6  1  0.57799300  0.89828600  0.75000000  1.0
  P  P7  1  0.93345500  0.40617300  0.75000000  1.0
  O  O8  1  0.14467400  0.44939900  0.25000000  1.0
  O  O9  1  0.22788000  0.66936000  0.04505100  1.0
  O  O10  1  0.22788000  0.66936000  0.45494900  1.0
  O  O11  1  0.23433000  0.37813600  0.75000000  1.0
  O  O12  1  0.27500100  0.88151300  0.75000000  1.0
  O  O13  1  0.24477400  0.16754600  0.05779100  1.0
  O  O14  1  0.24477400  0.16754600  0.44220900  1.0
  O  O15  1  0.36149600  0.94170300  0.25000000  1.0
  O  O16  1  0.62994300  0.05250600  0.75000000  1.0
  O  O17  1  0.73277900  0.82841500  0.55253900  1.0
  O  O18  1  0.73277900  0.82841500  0.94746100  1.0
  O  O19  1  0.69646900  0.13326200  0.25000000  1.0
  O  O20  1  0.78238600  0.61870500  0.25000000  1.0
  O  O21  1  0.80488500  0.33094600  0.54169200  1.0
  O  O22  1  0.80488500  0.33094600  0.95830800  1.0
  O  O23  1  0.84849900  0.55307300  0.75000000  1.0

Get direct link