VP2NO8

High-Entropy Materials HEA

MP-ID: mp-818266 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

VP2NO8

MP-ID

mp-818266

Elements

Sites

Density

2.6318

g/cm³

Volume

643.31

Å³

Cell a

8.5476

Cell b

5.0692

Cell c

14.8641

α Angle

87.24

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/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
11.92	7.4234	1.7	(0,0,2)
11.95	7.4076	100.0	(1,0,1)
15.81	5.6047	10.7	(1,0,2)
20.74	4.2829	20.8	(1,0,3)
20.75	4.2801	1.3	(0,1,2)
21.01	4.2278	23.2	(1,1,1)
21.49	4.1341	28.8	(1,1,-1)
23.24	3.8271	18.5	(1,1,2)
23.98	3.7117	14.1	(0,0,4)
24.11	3.6910	25.4	(1,1,-2)
26.17	3.4046	45.3	(1,0,4)
27.58	3.2346	3.8	(2,0,3)
27.79	3.2107	16.0	(2,1,1)
28.16	3.1691	14.7	(2,1,-1)
29.14	3.0648	2.6	(0,1,4)
29.54	3.0242	47.0	(2,1,2)
30.24	2.9557	25.5	(2,1,-2)
30.54	2.9270	1.6	(0,1,-4)
31.94	2.8024	6.1	(2,0,4)
33.69	2.6600	1.5	(3,0,2)
35.46	2.5317	20.4	(0,2,0)
35.89	2.5024	4.4	(1,1,5)
36.06	2.4906	2.4	(2,1,4)
36.18	2.4831	3.3	(3,1,0)

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Energy Properties

Formation Energy/atom

-1.65042

eV/atom

Energy/atom

-7.30349

eV/atom

Energy above Hull

0.6243

eV/atom

Uncorrected Energy

-6.7038

eV/atom

Volume/atom

13.40

Å³

c/a Ratio

1.7390

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0085

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.012450

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

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9831

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1734

J/mol·K

Ω Parameter

0.4997

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.493%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6267

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.524

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabuyev aaaedqlg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-818266

Reference Citation

The crystal structure and related material properties of VP2NO8 were obtained from the Materials Project database (MP-ID: mp-818266, 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_VP2NO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.54756000
_cell_length_b   5.06923500
_cell_length_c   14.86406834
_cell_angle_alpha   87.23784063
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VP2NO8
_chemical_formula_sum   'V4 P8 N4 O32'
_cell_volume   643.30571818
_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
  V  V0  1  0.46194900  0.75673200  0.84791700  1.0
  V  V1  1  0.96194900  0.24326800  0.65208300  1.0
  V  V2  1  0.53805100  0.24326800  0.15208300  1.0
  V  V3  1  0.03805100  0.75673200  0.34791700  1.0
  P  P4  1  0.32950000  0.76420400  0.05900900  1.0
  P  P5  1  0.82950000  0.23579600  0.44099100  1.0
  P  P6  1  0.67050000  0.23579600  0.94099100  1.0
  P  P7  1  0.17050000  0.76420400  0.55900900  1.0
  P  P8  1  0.77034100  0.73170200  0.17806700  1.0
  P  P9  1  0.27034100  0.26829800  0.32193300  1.0
  P  P10  1  0.22965900  0.26829800  0.82193300  1.0
  P  P11  1  0.72965900  0.73170200  0.67806700  1.0
  N  N12  1  0.52375900  0.75723800  0.40478100  1.0
  N  N13  1  0.02375900  0.24276200  0.09521900  1.0
  N  N14  1  0.47624100  0.24276200  0.59521900  1.0
  N  N15  1  0.97624100  0.75723800  0.90478100  1.0
  O  O16  1  0.56318200  0.45457200  0.89964000  1.0
  O  O17  1  0.06318200  0.54542800  0.60036000  1.0
  O  O18  1  0.43681800  0.54542800  0.10036000  1.0
  O  O19  1  0.93681800  0.45457200  0.39964000  1.0
  O  O20  1  0.60967000  0.96603900  0.91229600  1.0
  O  O21  1  0.10967000  0.03396100  0.58770400  1.0
  O  O22  1  0.39033000  0.03396100  0.08770400  1.0
  O  O23  1  0.89033000  0.96603900  0.41229600  1.0
  O  O24  1  0.35761000  0.05286500  0.80246200  1.0
  O  O25  1  0.85761000  0.94713500  0.69753800  1.0
  O  O26  1  0.64239000  0.94713500  0.19753800  1.0
  O  O27  1  0.14239000  0.05286500  0.30246200  1.0
  O  O28  1  0.31267100  0.53884300  0.79709000  1.0
  O  O29  1  0.81267100  0.46115700  0.70291000  1.0
  O  O30  1  0.68732900  0.46115700  0.20291000  1.0
  O  O31  1  0.18732900  0.53884300  0.29709000  1.0
  O  O32  1  0.66872800  0.75533800  0.58392700  1.0
  O  O33  1  0.16872800  0.24466200  0.91607300  1.0
  O  O34  1  0.33127200  0.24466200  0.41607300  1.0
  O  O35  1  0.83127200  0.75533800  0.08392700  1.0
  O  O36  1  0.60005900  0.75990700  0.75080900  1.0
  O  O37  1  0.10005900  0.24009300  0.74919100  1.0
  O  O38  1  0.39994100  0.24009300  0.24919100  1.0
  O  O39  1  0.89994100  0.75990700  0.25080900  1.0
  O  O40  1  0.33842500  0.75828600  0.95486900  1.0
  O  O41  1  0.83842500  0.24171400  0.54513100  1.0
  O  O42  1  0.66157500  0.24171400  0.04513100  1.0
  O  O43  1  0.16157500  0.75828600  0.45486900  1.0
  O  O44  1  0.83850400  0.27180300  0.90693300  1.0
  O  O45  1  0.33850400  0.72819700  0.59306700  1.0
  O  O46  1  0.16149600  0.72819700  0.09306700  1.0
  O  O47  1  0.66149600  0.27180300  0.40693300  1.0

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