V5N4O

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-675089 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

V5N4O

MP-ID

mp-675089

Elements

Sites

Density

6.0291

g/cm³

Volume

89.99

Å³

Cell a

14.6477

Cell b

7.7150

Cell c

5.1059

α Angle

29.19

β Angle

30.10

γ Angle

19.32

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
18.94	4.6853	6.5	(2,1,1)
18.94	4.6845	6.1	(1,0,0)
25.49	3.4950	1.8	(2,1,0)
25.54	3.4876	1.8	(1,1,0)
26.89	3.3161	3.1	(3,1,1)
26.94	3.3094	2.8	(1,1,1)
37.36	2.4070	48.6	(0,0,1)
37.37	2.4067	1.6	(3,1,0)
37.38	2.4058	1.6	(1,0,1)
37.39	2.4054	51.2	(5,2,1)
37.48	2.3993	47.8	(0,1,0)
37.56	2.3944	49.4	(5,3,2)
38.43	2.3427	1.3	(4,2,2)
38.43	2.3423	1.2	(2,0,0)
43.14	2.0970	94.9	(5,2,2)
43.14	2.0967	4.3	(4,1,1)
43.21	2.0936	4.5	(3,2,2)
43.22	2.0934	95.2	(0,1,1)
44.18	2.0500	100.0	(5,3,1)
46.88	1.9379	1.0	(4,3,2)
48.55	1.8751	1.1	(4,3,1)
52.48	1.7438	1.2	(2,2,0)
54.64	1.6797	4.5	(3,1,2)
54.64	1.6797	3.7	(2,1,2)

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Energy Properties

Formation Energy/atom

-0.52014

eV/atom

Energy/atom

-8.89220

eV/atom

Energy above Hull

0.9948

eV/atom

Uncorrected Energy

-7.9735

eV/atom

Volume/atom

9.00

Å³

c/a Ratio

0.3486

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.5053

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.072290

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

V · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9433

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.8430

J/mol·K

Ω Parameter

0.0917

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.378%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7535

smaller = more stable mixing

VEC

4.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-96.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8587

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.490

Family

Interstitial Alloy

Matrix Element

V · 0.500

Related Tasks

Related computation task IDs (1)

aaaefimx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-675089

Reference Citation

The crystal structure and related material properties of V5N4O were obtained from the Materials Project database (MP-ID: mp-675089, 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_V5N4O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.64771680
_cell_length_b   7.71501641
_cell_length_c   5.10592890
_cell_angle_alpha   29.18673422
_cell_angle_beta   30.09789773
_cell_angle_gamma   19.31927662
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V5N4O
_chemical_formula_sum   'V5 N4 O1'
_cell_volume   89.98895650
_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
  V  V0  1  0.03146900  0.93279500  0.03913900  1.0
  V  V1  1  0.23057900  0.96449400  0.94484600  1.0
  V  V2  1  0.36837000  0.02304900  0.07624000  1.0
  V  V3  1  0.56771900  0.08117500  0.95300000  1.0
  V  V4  1  0.80148900  0.99217400  0.00138100  1.0
  N  N5  1  0.97917500  0.52462600  0.52589800  1.0
  N  N6  1  0.21145900  0.46949200  0.53100100  1.0
  N  N7  1  0.39430400  0.51201600  0.48174500  1.0
  N  N8  1  0.62057300  0.48496800  0.46861200  1.0
  O  O9  1  0.80390400  0.48605500  0.51219100  1.0

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