Nb4ReO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-795582 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Nb4ReO4

MP-ID

mp-795582

Elements

Sites

Density

8.7675

g/cm³

Volume

235.54

Å³

Cell a

5.1281

Cell b

5.4750

Cell c

8.8093

α Angle

84.41

β Angle

79.78

γ Angle

75.75

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
10.22	8.6558	14.0	(0,0,1)
19.14	4.6365	1.3	(0,1,1)
19.32	4.5938	3.1	(1,0,1)
20.14	4.4097	48.6	(0,1,-1)
20.52	4.3279	32.4	(0,0,2)
21.62	4.1107	2.1	(1,1,0)
22.20	4.0042	6.4	(1,0,-1)
22.24	3.9973	5.7	(1,1,1)
25.18	3.5369	4.9	(1,0,2)
25.58	3.4821	4.2	(1,1,-1)
25.84	3.4482	14.5	(0,1,2)
27.15	3.2848	5.6	(1,1,2)
27.33	3.2630	4.9	(0,1,-2)
27.51	3.2422	2.8	(1,-1,0)
28.71	3.1093	3.7	(1,-1,1)
29.61	3.0165	3.6	(1,0,-2)
30.11	2.9681	12.8	(1,-1,-1)
32.59	2.7477	100.0	(1,1,-2)
33.34	2.6876	7.8	(1,-1,2)
33.84	2.6491	48.5	(0,2,0)
34.55	2.5960	7.3	(0,1,3)
34.68	2.5866	85.0	(1,1,3)
34.86	2.5740	50.9	(0,2,1)
35.76	2.5111	68.4	(1,-1,-2)

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Energy Properties

Formation Energy/atom

-1.48223

eV/atom

Energy/atom

-9.55392

eV/atom

Energy above Hull

0.5512

eV/atom

Uncorrected Energy

-9.2486

eV/atom

Volume/atom

13.09

Å³

c/a Ratio

1.7179

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nb · 0.444

Element Family

4d-TM

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9650

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0227

J/mol·K

Ω Parameter

33.1196

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.264%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8890

smaller = more stable mixing

VEC

4.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.395

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8783

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.415

Family

Nb-rich Multi-Component

Matrix Element

Nb · 0.444

Related Tasks

Related computation task IDs (3)

aaabxowj aaacycib aaadrrlz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-795582

Reference Citation

The crystal structure and related material properties of Nb4ReO4 were obtained from the Materials Project database (MP-ID: mp-795582, 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_Nb4ReO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12805900
_cell_length_b   5.47497756
_cell_length_c   8.80925726
_cell_angle_alpha   84.41447180
_cell_angle_beta   79.78109939
_cell_angle_gamma   75.75227556
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4ReO4
_chemical_formula_sum   'Nb8 Re2 O8'
_cell_volume   235.54473594
_cell_formula_units_Z   2
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  0.39014600  0.86400500  0.64024800  1.0
  Nb  Nb1  1  0.15574700  0.17743400  0.20681500  1.0
  Nb  Nb2  1  0.78569900  0.30329100  0.95797500  1.0
  Nb  Nb3  1  0.21430100  0.69670900  0.04202500  1.0
  Nb  Nb4  1  0.92358700  0.25933200  0.62622600  1.0
  Nb  Nb5  1  0.07641300  0.74066800  0.37377400  1.0
  Nb  Nb6  1  0.84425300  0.82256600  0.79318500  1.0
  Nb  Nb7  1  0.60985400  0.13599500  0.35975200  1.0
  Re  Re8  1  0.66798400  0.68665900  0.19205500  1.0
  Re  Re9  1  0.33201600  0.31334100  0.80794500  1.0
  O  O10  1  0.19503600  0.08918700  0.98505100  1.0
  O  O11  1  0.80496400  0.91081300  0.01494900  1.0
  O  O12  1  0.78673600  0.94002100  0.55106900  1.0
  O  O13  1  0.21326400  0.05997900  0.44893100  1.0
  O  O14  1  0.36594700  0.46816400  0.24186600  1.0
  O  O15  1  0.63405300  0.53183600  0.75813400  1.0
  O  O16  1  0.16862300  0.57515100  0.62997100  1.0
  O  O17  1  0.83137700  0.42484900  0.37002900  1.0

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