NbHO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-673347 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

NbHO3

MP-ID

mp-673347

Elements

Sites

Density

3.9361

g/cm³

Volume

239.48

Å³

Cell a

6.7451

Cell b

6.7787

Cell c

6.7804

α Angle

110.06

β Angle

108.25

γ Angle

109.81

Space Group

Point Group

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
15.96	5.5545	4.4	(0,1,-1)
22.43	3.9631	100.0	(1,-1,1)
22.87	3.8878	32.0	(1,1,-1)
22.89	3.8856	97.6	(1,-1,-1)
27.71	3.2197	2.9	(0,1,-2)
27.77	3.2126	1.7	(1,-2,1)
27.98	3.1887	2.7	(0,2,-1)
28.02	3.1840	2.7	(1,0,-2)
28.03	3.1837	3.1	(1,-2,0)
28.13	3.1727	1.8	(2,0,-1)
28.16	3.1692	2.1	(2,-1,-1)
32.16	2.7834	24.2	(0,0,2)
32.23	2.7772	28.9	(0,2,-2)
32.28	2.7734	23.7	(2,0,0)
32.37	2.7657	20.9	(2,-2,0)
32.48	2.7568	20.6	(0,2,0)
32.68	2.7399	29.9	(2,0,-2)
35.83	2.5063	1.8	(1,-1,2)
35.88	2.5026	2.7	(1,-2,2)
35.97	2.4966	1.6	(2,-2,1)
36.46	2.4645	4.0	(1,2,-2)
39.76	2.2669	21.7	(1,1,1)
39.90	2.2595	16.8	(1,1,-3)
39.90	2.2593	19.8	(1,-3,1)

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Energy Properties

Formation Energy/atom

2.35731

eV/atom

Energy/atom

-3.31076

eV/atom

Energy above Hull

4.8653

eV/atom

Uncorrected Energy

-2.8986

eV/atom

Volume/atom

11.97

Å³

c/a Ratio

1.0052

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

57.338%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7779

smaller = more stable mixing

VEC

3.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.334

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (3)

aaabmkbo aaadainq aaadrprl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-673347

Reference Citation

The crystal structure and related material properties of NbHO3 were obtained from the Materials Project database (MP-ID: mp-673347, 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_NbHO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74508200
_cell_length_b   6.77872734
_cell_length_c   6.78036756
_cell_angle_alpha   110.05932264
_cell_angle_beta   108.24881913
_cell_angle_gamma   109.80689040
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbHO3
_chemical_formula_sum   'Nb4 H4 O12'
_cell_volume   239.47597590
_cell_formula_units_Z   4
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  0.97886100  0.96783000  0.52019000  1.0
  Nb  Nb1  1  0.97683700  0.46355400  0.04207600  1.0
  Nb  Nb2  1  0.46868400  0.98538900  0.01351900  1.0
  Nb  Nb3  1  0.48953600  0.51549100  0.50610100  1.0
  H  H4  1  0.49236400  0.59330000  0.10707400  1.0
  H  H5  1  0.51255300  0.39813300  0.89392900  1.0
  H  H6  1  0.90181300  0.29817700  0.60192300  1.0
  H  H7  1  0.41393400  0.12081000  0.47985100  1.0
  O  O8  1  0.09444600  0.29598700  0.20219700  1.0
  O  O9  1  0.90485600  0.71458500  0.78979700  1.0
  O  O10  1  0.50622000  0.69422300  0.18208200  1.0
  O  O11  1  0.49809800  0.30930500  0.80649100  1.0
  O  O12  1  0.81529600  0.12252900  0.68855400  1.0
  O  O13  1  0.20909000  0.92197400  0.29013800  1.0
  O  O14  1  0.78745100  0.49937500  0.29153000  1.0
  O  O15  1  0.20886800  0.49939000  0.69650400  1.0
  O  O16  1  0.29906300  0.80372000  0.91180000  1.0
  O  O17  1  0.71169900  0.20325700  0.07777400  1.0
  O  O18  1  0.70624900  0.79636900  0.49017900  1.0
  O  O19  1  0.30904700  0.19069600  0.51097000  1.0

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