AlV(WO4)2

高熵材料 HEA

MP-ID: mp-1047301 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

AlV(WO4)2

MP-ID

mp-1047301

Elements

Sites

Density

7.0254

g/cm³

Volume

135.58

Å³

Cell a

4.9692

Cell b

5.4641

Cell c

5.5807

α Angle

107.91

β Angle

109.11

γ Angle

89.32

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
17.14	5.1739	49.5	(0,1,0)
17.76	4.9936	100.0	(0,0,1)
20.36	4.3609	13.0	(0,1,-1)
24.37	3.6518	38.1	(1,-1,0)
24.77	3.5944	38.0	(1,1,-1)
26.95	3.3089	81.5	(1,1,0)
28.55	3.1260	13.8	(0,1,1)
29.74	3.0041	56.0	(1,-1,-1)
30.32	2.9480	2.5	(1,0,1)
30.90	2.8943	56.8	(1,-1,1)
33.50	2.6748	28.5	(0,2,-1)
33.98	2.6382	42.9	(1,1,-2)
34.51	2.5992	4.1	(0,1,-2)
34.68	2.5870	6.4	(0,2,0)
35.97	2.4968	24.1	(0,0,2)
36.50	2.4618	26.9	(2,0,-1)
37.38	2.4059	7.4	(1,2,-1)
38.06	2.3644	8.2	(1,-2,0)
38.54	2.3362	26.3	(2,0,0)
38.78	2.3220	6.0	(1,1,1)
39.68	2.2714	4.4	(2,1,-1)
40.17	2.2451	4.1	(1,-2,1)
40.78	2.2128	1.4	(2,-1,0)
41.41	2.1804	7.8	(0,2,-2)

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Energy Properties

Formation Energy/atom

-2.33105

eV/atom

Energy/atom

-8.85850

eV/atom

Energy above Hull

0.1749

eV/atom

Uncorrected Energy

-7.5192

eV/atom

Volume/atom

11.30

Å³

c/a Ratio

1.1231

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.029500

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

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

11.1821

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.094%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7162

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.667

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (4)

aaadqdiw aaadvcpf aaadwumx aaaepmlv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1047301

Reference Citation

The crystal structure and related material properties of AlV(WO4)2 were obtained from the Materials Project database (MP-ID: mp-1047301, 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_AlV(WO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96916200
_cell_length_b   5.46409825
_cell_length_c   5.58067010
_cell_angle_alpha   107.90797602
_cell_angle_beta   109.10558310
_cell_angle_gamma   89.32227246
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlV(WO4)2
_chemical_formula_sum   'Al1 V1 W2 O8'
_cell_volume   135.57663475
_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
  Al  Al0  1  0.00000000  0.50000000  0.50000000  1.0
  V  V1  1  0.50000000  0.00000000  0.50000000  1.0
  W  W2  1  0.75625900  0.82095000  0.01526900  1.0
  W  W3  1  0.24374100  0.17905000  0.98473100  1.0
  O  O4  1  0.82420300  0.55979300  0.74459200  1.0
  O  O5  1  0.73565700  0.71994700  0.31639400  1.0
  O  O6  1  0.82360700  0.07728700  0.82423200  1.0
  O  O7  1  0.66936100  0.18234000  0.25603800  1.0
  O  O8  1  0.26434300  0.28005300  0.68360600  1.0
  O  O9  1  0.17579700  0.44020700  0.25540800  1.0
  O  O10  1  0.17639300  0.92271300  0.17576800  1.0
  O  O11  1  0.33063900  0.81766000  0.74396200  1.0

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