VAs2O7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1042751 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

VAs2O7

MP-ID

mp-1042751

Elements

Sites

Density

3.5088

g/cm³

Volume

592.10

Å³

Cell a

9.1376

Cell b

7.1486

Cell c

9.4544

α Angle

73.49

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
12.92	6.8538	18.8	(0,1,0)
13.76	6.4353	36.3	(1,0,1)
16.17	5.4829	20.9	(1,1,0)
16.89	5.2497	7.2	(1,1,1)
19.43	4.5688	100.0	(2,0,0)
19.59	4.5322	25.9	(0,0,2)
20.19	4.3992	43.7	(0,1,2)
20.75	4.2802	66.6	(1,1,-1)
21.78	4.0799	12.8	(2,0,1)
21.89	4.0602	13.4	(1,0,2)
22.43	3.9638	4.9	(1,1,2)
23.40	3.8016	4.7	(2,1,0)
23.91	3.7212	1.1	(2,1,1)
26.00	3.4269	16.4	(0,2,0)
26.48	3.3658	83.0	(0,1,-2)
26.90	3.3150	3.3	(1,2,1)
27.73	3.2176	2.5	(2,0,2)
27.80	3.2087	24.5	(1,2,0)
27.82	3.2069	3.5	(0,2,2)
28.16	3.1690	87.6	(2,1,2)
28.26	3.1584	4.4	(1,1,-2)
29.52	3.0260	94.5	(1,2,2)
30.36	2.9443	8.4	(1,1,3)
30.97	2.8872	13.2	(3,0,1)

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Energy Properties

Formation Energy/atom

-1.75392

eV/atom

Energy/atom

-7.05990

eV/atom

Energy above Hull

0.0931

eV/atom

Uncorrected Energy

-6.4090

eV/atom

Volume/atom

14.80

Å³

c/a Ratio

1.0347

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006760

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.700

Element Family

Metalloid-Nonmetal

Solute Fraction

0.300

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8018

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6663

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.392%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6765

smaller = more stable mixing

VEC

3.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7298

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.544

Family

O-rich Multi-Component

Matrix Element

O · 0.700

Related Tasks

Related computation task IDs (2)

aaachipa aaaedkmy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042751

Reference Citation

The crystal structure and related material properties of VAs2O7 were obtained from the Materials Project database (MP-ID: mp-1042751, 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_VAs2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.13760600
_cell_length_b   7.14858200
_cell_length_c   9.45436861
_cell_angle_alpha   73.48783742
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VAs2O7
_chemical_formula_sum   'V4 As8 O28'
_cell_volume   592.09924545
_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  0.92728800  0.19634900  0.70791500  1.0
  V  V1  1  0.42728800  0.80365100  0.79208500  1.0
  V  V2  1  0.07271200  0.80365100  0.29208500  1.0
  V  V3  1  0.57271200  0.19634900  0.20791500  1.0
  As  As4  1  0.75020600  0.58441000  0.76075400  1.0
  As  As5  1  0.25020600  0.41559000  0.73924600  1.0
  As  As6  1  0.24979400  0.41559000  0.23924600  1.0
  As  As7  1  0.74979400  0.58441000  0.26075400  1.0
  As  As8  1  0.70440600  0.97284800  0.96018000  1.0
  As  As9  1  0.20440600  0.02715200  0.53982000  1.0
  As  As10  1  0.29559400  0.02715200  0.03982000  1.0
  As  As11  1  0.79559400  0.97284800  0.46018000  1.0
  O  O12  1  0.67110800  0.15399900  0.04610500  1.0
  O  O13  1  0.17110800  0.84600100  0.45389500  1.0
  O  O14  1  0.32889200  0.84600100  0.95389500  1.0
  O  O15  1  0.82889200  0.15399900  0.54610500  1.0
  O  O16  1  0.55952900  0.63147600  0.75355000  1.0
  O  O17  1  0.05952900  0.36852400  0.74645000  1.0
  O  O18  1  0.44047100  0.36852400  0.24645000  1.0
  O  O19  1  0.94047100  0.63147600  0.25355000  1.0
  O  O20  1  0.83190000  0.61947700  0.90580500  1.0
  O  O21  1  0.33190000  0.38052300  0.59419500  1.0
  O  O22  1  0.16810000  0.38052300  0.09419500  1.0
  O  O23  1  0.66810000  0.61947700  0.40580500  1.0
  O  O24  1  0.82781400  0.75520000  0.59738600  1.0
  O  O25  1  0.32781400  0.24480000  0.90261400  1.0
  O  O26  1  0.17218600  0.24480000  0.40261400  1.0
  O  O27  1  0.67218600  0.75520000  0.09738600  1.0
  O  O28  1  0.91542300  0.97936800  0.32089300  1.0
  O  O29  1  0.41542300  0.02063200  0.17910700  1.0
  O  O30  1  0.08457700  0.02063200  0.67910700  1.0
  O  O31  1  0.58457700  0.97936800  0.82089300  1.0
  O  O32  1  0.73559100  0.36198800  0.22843700  1.0
  O  O33  1  0.23559100  0.63801200  0.27156300  1.0
  O  O34  1  0.26440900  0.63801200  0.77156300  1.0
  O  O35  1  0.76440900  0.36198800  0.72843700  1.0
  O  O36  1  0.62083100  0.00982000  0.38777400  1.0
  O  O37  1  0.12083100  0.99018000  0.11222600  1.0
  O  O38  1  0.37916900  0.99018000  0.61222600  1.0
  O  O39  1  0.87916900  0.00982000  0.88777400  1.0

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