VOsO5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294323 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

VOsO5

MP-ID

mp-3294323

Elements

Sites

Density

4.9279

g/cm³

Volume

432.89

Å³

Cell a

5.4276

Cell b

6.7979

Cell c

11.7328

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
15.06	5.8819	44.8	(0,1,1)
15.10	5.8664	75.9	(0,0,2)
19.99	4.4413	70.9	(0,1,2)
20.94	4.2415	100.0	(1,1,0)
22.29	3.9888	66.4	(1,1,1)
22.31	3.9840	15.8	(1,0,2)
25.92	3.4372	74.7	(1,1,2)
26.29	3.3899	29.3	(0,1,3)
27.32	3.2647	2.0	(0,2,1)
30.39	2.9410	7.7	(0,2,2)
31.11	2.8752	28.7	(1,1,3)
31.99	2.7976	72.1	(1,2,1)
33.01	2.7138	29.9	(2,0,0)
33.27	2.6932	21.4	(0,1,4)
34.69	2.5858	9.7	(1,2,2)
34.77	2.5805	38.3	(1,0,4)
34.98	2.5655	20.0	(0,2,3)
36.46	2.4642	8.4	(2,1,1)
36.48	2.4630	9.3	(2,0,2)
38.83	2.3194	6.3	(1,2,3)
38.89	2.3157	7.7	(2,1,2)
40.55	2.2248	12.9	(0,3,1)
42.68	2.1186	4.5	(2,1,3)
42.78	2.1138	2.3	(0,3,2)

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Energy Properties

Formation Energy/atom

-1.75580

eV/atom

Energy/atom

-15.60401

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.6040

eV/atom

Volume/atom

15.46

Å³

c/a Ratio

2.1617

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0054

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.714

Element Family

Metalloid-Nonmetal

Solute Fraction

0.286

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7963

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6205

J/mol·K

Ω Parameter

2.3036

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.405%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7056

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.366

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.656

Family

O-rich Multi-Component

Matrix Element

O · 0.714

Related Tasks

Related computation task IDs (1)

aaahflgt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294323

Reference Citation

The crystal structure and related material properties of VOsO5 were obtained from the Materials Project database (MP-ID: mp-3294323, 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_VOsO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42758790
_cell_length_b   6.79785030
_cell_length_c   11.73274701
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VOsO5
_chemical_formula_sum   'V4 Os4 O20'
_cell_volume   432.89061261
_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  0.25000000  0.96686118  0.84440612  1.0
  V  V1  1  0.75000000  0.03313882  0.15559388  1.0
  V  V2  1  0.75000000  0.46686118  0.65559388  1.0
  V  V3  1  0.25000000  0.53313882  0.34440612  1.0
  Os  Os4  1  0.25000000  0.15355883  0.55654910  1.0
  Os  Os5  1  0.75000000  0.84644117  0.44345090  1.0
  Os  Os6  1  0.75000000  0.65355883  0.94345090  1.0
  Os  Os7  1  0.25000000  0.34644117  0.05654910  1.0
  O  O8  1  0.25000000  0.18272927  0.91936561  1.0
  O  O9  1  0.75000000  0.81727073  0.08063439  1.0
  O  O10  1  0.75000000  0.68272927  0.58063439  1.0
  O  O11  1  0.25000000  0.31727073  0.41936561  1.0
  O  O12  1  0.25000000  0.01189603  0.70035896  1.0
  O  O13  1  0.75000000  0.98810397  0.29964104  1.0
  O  O14  1  0.75000000  0.51189603  0.79964104  1.0
  O  O15  1  0.25000000  0.48810397  0.20035896  1.0
  O  O16  1  0.00000000  0.50000000  0.00000000  1.0
  O  O17  1  0.50000000  0.50000000  0.00000000  1.0
  O  O18  1  0.00000000  0.00000000  0.50000000  1.0
  O  O19  1  0.50000000  0.00000000  0.50000000  1.0
  O  O20  1  0.00525156  0.16850787  0.11965505  1.0
  O  O21  1  0.50525156  0.83149213  0.88034495  1.0
  O  O22  1  0.99474844  0.66850787  0.38034495  1.0
  O  O23  1  0.49474844  0.33149213  0.61965505  1.0
  O  O24  1  0.99474844  0.83149213  0.88034495  1.0
  O  O25  1  0.49474844  0.16850787  0.11965505  1.0
  O  O26  1  0.00525156  0.33149213  0.61965505  1.0
  O  O27  1  0.50525156  0.66850787  0.38034495  1.0

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