HfNbO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-850283 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

HfNbO4

MP-ID

mp-850283

Elements

Sites

Density

8.1058

g/cm³

Volume

137.42

Å³

Cell a

6.3044

Cell b

6.3044

Cell c

5.1151

α Angle

67.94

β Angle

67.94

γ Angle

112.88

Space Group

C2/c

Point Group

2/m

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
19.30	4.5981	21.5	(1,0,0)
19.34	4.5889	6.3	(1,0,1)
29.25	3.0537	100.0	(1,-1,1)
30.79	2.9042	86.8	(2,0,1)
30.97	2.8873	9.4	(2,-1,1)
34.13	2.6268	20.8	(2,-2,0)
35.10	2.5569	18.6	(1,1,0)
35.19	2.5506	20.7	(1,1,2)
39.18	2.2994	1.8	(1,0,-1)
39.24	2.2960	1.1	(1,0,2)
41.62	2.1701	4.9	(2,1,2)
43.12	2.0977	1.8	(3,-1,1)
46.44	1.9552	5.0	(2,-1,-1)
46.73	1.9437	7.0	(3,-2,0)
48.52	1.8764	16.5	(0,0,2)
48.54	1.8757	4.4	(3,0,1)
49.77	1.8322	27.9	(3,-1,0)
49.83	1.8299	26.6	(3,-1,2)
52.52	1.7426	14.1	(2,2,2)
58.13	1.5869	11.9	(3,-3,1)
58.51	1.5775	14.5	(2,0,-1)
58.63	1.5746	15.2	(2,0,3)
58.93	1.5673	4.2	(3,-2,2)
59.03	1.5648	11.2	(4,-2,1)

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Energy Properties

Formation Energy/atom

-3.33599

eV/atom

Energy/atom

-9.97772

eV/atom

Energy above Hull

0.1227

eV/atom

Uncorrected Energy

-9.5197

eV/atom

Volume/atom

11.45

Å³

c/a Ratio

0.8114

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014550

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

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

14.8096

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.183%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9421

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.444

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.544

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (4)

aaadmhiv aaadvdtm aaadxtbo aaaeplkp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850283

Reference Citation

The crystal structure and related material properties of HfNbO4 were obtained from the Materials Project database (MP-ID: mp-850283, 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_HfNbO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.30440928
_cell_length_b   6.30440928
_cell_length_c   5.11509584
_cell_angle_alpha   67.93581760
_cell_angle_beta   67.93581760
_cell_angle_gamma   112.88076397
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNbO4
_chemical_formula_sum   'Hf2 Nb2 O8'
_cell_volume   137.41714146
_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
  Hf  Hf0  1  0.61833400  0.38166600  0.75000000  1.0
  Hf  Hf1  1  0.38166600  0.61833400  0.25000000  1.0
  Nb  Nb2  1  0.14528500  0.85471500  0.75000000  1.0
  Nb  Nb3  1  0.85471500  0.14528500  0.25000000  1.0
  O  O4  1  0.98800100  0.54800400  0.24644700  1.0
  O  O5  1  0.54800400  0.98800100  0.74644700  1.0
  O  O6  1  0.24245300  0.31378300  0.14548200  1.0
  O  O7  1  0.31378300  0.24245300  0.64548200  1.0
  O  O8  1  0.68621700  0.75754700  0.35451800  1.0
  O  O9  1  0.75754700  0.68621700  0.85451800  1.0
  O  O10  1  0.45199600  0.01199900  0.25355300  1.0
  O  O11  1  0.01199900  0.45199600  0.75355300  1.0

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