V3(AsO4)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1047768 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

V3(AsO4)4

MP-ID

mp-1047768

Elements

Sites

Density

3.9235

g/cm³

Volume

599.72

Å³

Cell a

4.9932

Cell b

7.6590

Cell c

16.3732

α Angle

73.29

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
11.28	7.8411	17.2	(0,0,2)
12.06	7.3357	2.4	(0,1,0)
13.96	6.3433	17.4	(0,1,2)
18.65	4.7578	10.7	(1,0,1)
18.79	4.7223	84.9	(0,1,-2)
21.09	4.2117	7.1	(1,0,2)
21.35	4.1608	97.3	(1,1,1)
21.53	4.1277	29.8	(1,1,0)
22.43	3.9636	4.8	(0,1,4)
22.68	3.9205	99.3	(0,0,4)
25.24	3.5290	42.8	(1,1,3)
28.14	3.1716	7.0	(0,2,4)
28.74	3.1064	5.1	(0,1,-4)
29.42	3.0357	100.0	(1,2,1)
29.67	3.0113	19.0	(1,1,-3)
29.71	3.0071	7.3	(0,2,-2)
29.73	3.0054	5.2	(1,2,2)
31.12	2.8742	28.0	(1,2,3)
32.09	2.7896	20.1	(1,2,-1)
32.91	2.7218	16.7	(0,1,6)
32.95	2.7180	41.2	(1,1,5)
33.47	2.6772	3.5	(1,2,4)
33.75	2.6559	31.4	(1,0,5)
33.99	2.6376	4.0	(1,1,-4)

Get direct link

Energy Properties

Formation Energy/atom

-1.76388

eV/atom

Energy/atom

-7.20300

eV/atom

Energy above Hull

0.1712

eV/atom

Uncorrected Energy

-6.5033

eV/atom

Volume/atom

13.04

Å³

c/a Ratio

3.2791

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.696

Element Family

Metalloid-Nonmetal

Solute Fraction

0.304

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8223

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8370

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.256%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7044

smaller = more stable mixing

VEC

3.957

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7485

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.491

Family

O-rich Multi-Component

Matrix Element

O · 0.696

Related Tasks

Related computation task IDs (2)

aaachgsu aaaeekdc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1047768

Reference Citation

The crystal structure and related material properties of V3(AsO4)4 were obtained from the Materials Project database (MP-ID: mp-1047768, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_V3(AsO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99315900
_cell_length_b   7.65898100
_cell_length_c   16.37317496
_cell_angle_alpha   73.29421308
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3(AsO4)4
_chemical_formula_sum   'V6 As8 O32'
_cell_volume   599.72362953
_cell_formula_units_Z   2
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  0.44187200  0.20364100  0.63101400  1.0
  V  V1  1  0.55812800  0.79635900  0.36898600  1.0
  V  V2  1  0.94187200  0.79635900  0.86898600  1.0
  V  V3  1  0.05812800  0.20364100  0.13101400  1.0
  V  V4  1  0.00000000  0.50000000  0.50000000  1.0
  V  V5  1  0.50000000  0.50000000  0.00000000  1.0
  As  As6  1  0.05348800  0.11880800  0.34661500  1.0
  As  As7  1  0.45058800  0.39234400  0.40745200  1.0
  As  As8  1  0.95058800  0.60765600  0.09254800  1.0
  As  As9  1  0.04941200  0.39234400  0.90745200  1.0
  As  As10  1  0.94651200  0.88119200  0.65338500  1.0
  As  As11  1  0.54941200  0.60765600  0.59254800  1.0
  As  As12  1  0.44651200  0.11880800  0.84661500  1.0
  As  As13  1  0.55348800  0.88119200  0.15338500  1.0
  O  O14  1  0.47472700  0.77911800  0.26120500  1.0
  O  O15  1  0.81802800  0.73403500  0.99575100  1.0
  O  O16  1  0.33658900  0.32113400  0.32449700  1.0
  O  O17  1  0.36437400  0.09548300  0.15686200  1.0
  O  O18  1  0.66341100  0.67886600  0.67550300  1.0
  O  O19  1  0.02527300  0.77911800  0.76120500  1.0
  O  O20  1  0.83658900  0.67886600  0.17550300  1.0
  O  O21  1  0.75540600  0.52093700  0.89780900  1.0
  O  O22  1  0.63405800  0.17547200  0.91910600  1.0
  O  O23  1  0.52527300  0.22088200  0.73879500  1.0
  O  O24  1  0.13562600  0.09548300  0.65686200  1.0
  O  O25  1  0.24459400  0.47906300  0.10219100  1.0
  O  O26  1  0.26547800  0.59539200  0.41020900  1.0
  O  O27  1  0.36594200  0.82452800  0.08089400  1.0
  O  O28  1  0.66443600  0.02771700  0.61988900  1.0
  O  O29  1  0.16443600  0.97228300  0.88011100  1.0
  O  O30  1  0.76547800  0.40460800  0.08979100  1.0
  O  O31  1  0.16341100  0.32113400  0.82449700  1.0
  O  O32  1  0.13405800  0.82452800  0.58089400  1.0
  O  O33  1  0.25540600  0.47906300  0.60219100  1.0
  O  O34  1  0.83556400  0.02771700  0.11988900  1.0
  O  O35  1  0.33556400  0.97228300  0.38011100  1.0
  O  O36  1  0.18197200  0.26596500  0.00424900  1.0
  O  O37  1  0.31802800  0.26596500  0.50424900  1.0
  O  O38  1  0.73452200  0.40460800  0.58979100  1.0
  O  O39  1  0.97472700  0.22088200  0.23879500  1.0
  O  O40  1  0.63562600  0.90451700  0.84313800  1.0
  O  O41  1  0.86594200  0.17547200  0.41910600  1.0
  O  O42  1  0.68197200  0.73403500  0.49575100  1.0
  O  O43  1  0.74459400  0.52093700  0.39780900  1.0
  O  O44  1  0.23452200  0.59539200  0.91020900  1.0
  O  O45  1  0.86437400  0.90451700  0.34313800  1.0

Get direct link