V6H4O13

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-626559 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

V6H4O13

MP-ID

mp-626559

Elements

Sites

Density

3.4715

g/cm³

Volume

247.62

Å³

Cell a

6.4259

Cell b

6.4259

Cell c

10.6981

α Angle

80.36

β Angle

80.36

γ Angle

34.71

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
8.40	10.5320	39.8	(0,0,1)
14.67	6.0382	32.8	(1,1,0)
15.58	5.6866	6.8	(1,1,1)
16.84	5.2660	58.3	(0,0,2)
18.17	4.8817	5.1	(1,1,-1)
24.30	3.6630	11.1	(1,1,-2)
24.36	3.6537	100.0	(1,0,0)
25.37	3.5107	48.8	(0,0,3)
25.37	3.5101	2.5	(1,0,1)
26.24	3.3965	5.7	(1,0,-1)
27.05	3.2968	9.4	(1,1,3)
29.31	3.0473	34.3	(2,2,1)
29.59	3.0191	6.5	(2,2,0)
30.51	2.9299	11.5	(1,0,-2)
31.46	2.8433	4.1	(2,2,2)
32.25	2.7760	14.4	(2,1,0)
32.34	2.7682	18.8	(2,1,1)
34.05	2.6330	3.7	(0,0,4)
34.39	2.6077	3.0	(2,1,-1)
34.48	2.6014	7.2	(1,0,3)
34.66	2.5883	3.9	(2,1,2)
35.66	2.5179	4.0	(2,2,3)
36.42	2.4669	1.2	(1,0,-3)
36.82	2.4408	4.5	(2,2,-2)

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Energy Properties

Formation Energy/atom

-2.08600

eV/atom

Energy/atom

-7.84285

eV/atom

Energy above Hull

0.1201

eV/atom

Uncorrected Energy

-7.0111

eV/atom

Volume/atom

10.77

Å³

c/a Ratio

1.6649

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.032310

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.565

Element Family

Metalloid-Nonmetal

Solute Fraction

0.435

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9772

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1247

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.310%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8056

smaller = more stable mixing

VEC

3.739

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8895

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.441

Family

O-rich Multi-Component

Matrix Element

O · 0.565

Related Tasks

Related computation task IDs (2)

aaabzlmz aaadxdvl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-626559

Reference Citation

The crystal structure and related material properties of V6H4O13 were obtained from the Materials Project database (MP-ID: mp-626559, 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_V6H4O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42585474
_cell_length_b   6.42585474
_cell_length_c   10.69808824
_cell_angle_alpha   80.35660383
_cell_angle_beta   80.35660383
_cell_angle_gamma   34.70838970
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V6H4O13
_chemical_formula_sum   'V6 H4 O13'
_cell_volume   247.62338431
_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  0.34632600  0.35233900  0.99971600  1.0
  V  V1  1  0.64766100  0.65367400  0.00028400  1.0
  V  V2  1  0.41109700  0.41496000  0.61541900  1.0
  V  V3  1  0.58504000  0.58890300  0.38458100  1.0
  V  V4  1  0.72219600  0.71500800  0.61717400  1.0
  V  V5  1  0.28499200  0.27780400  0.38282600  1.0
  H  H6  1  0.68816800  0.18113100  0.80633900  1.0
  H  H7  1  0.81886900  0.31183200  0.19366100  1.0
  H  H8  1  0.38979500  0.82855900  0.80282400  1.0
  H  H9  1  0.17144100  0.61020500  0.19717600  1.0
  O  O10  1  0.17554400  0.19540500  0.00116000  1.0
  O  O11  1  0.80459500  0.82445600  0.99884000  1.0
  O  O12  1  0.87808300  0.88760100  0.62337000  1.0
  O  O13  1  0.11239900  0.12191700  0.37663000  1.0
  O  O14  1  0.25558700  0.24309300  0.58663000  1.0
  O  O15  1  0.75690700  0.74441300  0.41337000  1.0
  O  O16  1  0.48816700  0.51183300  0.00000000  1.0
  O  O17  1  0.42525900  0.37219300  0.80323800  1.0
  O  O18  1  0.62780700  0.57474100  0.19676200  1.0
  O  O19  1  0.62703700  0.70331900  0.80222400  1.0
  O  O20  1  0.29668100  0.37296300  0.19777600  1.0
  O  O21  1  0.56094400  0.56696400  0.57964100  1.0
  O  O22  1  0.43303600  0.43905600  0.42035900  1.0

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