Ni(WO4)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1042304 · Space group: P2/c (#13)

Materials Project API

Basic Information

Formula

Ni(WO4)2

MP-ID

mp-1042304

Elements

Sites

Density

6.4882

g/cm³

Volume

283.76

Å³

Cell a

5.8515

Cell b

5.1097

Cell c

10.7639

α Angle

61.85

β Angle

90.00

γ Angle

90.00

Space Group

P2/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
15.14	5.8515	33.5	(1,0,0)
17.81	4.9808	8.0	(1,0,1)
18.70	4.7453	100.0	(0,0,2)
19.71	4.5053	3.6	(0,1,0)
19.76	4.4929	9.6	(0,1,2)
23.11	3.8488	97.4	(1,1,1)
24.15	3.6857	53.6	(1,0,2)
24.94	3.5698	2.2	(1,1,0)
24.99	3.5636	1.1	(1,1,2)
29.85	2.9928	93.2	(1,1,-1)
29.93	2.9856	89.3	(1,1,3)
30.56	2.9257	15.2	(2,0,0)
32.01	2.7959	2.5	(2,0,1)
32.17	2.7829	3.0	(1,0,3)
33.26	2.6938	1.0	(0,1,-2)
35.13	2.5548	29.5	(0,2,2)
35.35	2.5390	36.6	(2,1,1)
36.06	2.4904	12.2	(2,0,2)
37.92	2.3727	16.3	(0,0,4)
38.45	2.3414	3.5	(1,2,2)
39.62	2.2748	1.8	(1,2,1)
40.03	2.2526	23.7	(0,2,0)
40.14	2.2464	4.9	(0,2,4)
40.26	2.2402	5.4	(2,1,-1)

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Energy Properties

Formation Energy/atom

-1.61638

eV/atom

Energy/atom

-8.09639

eV/atom

Energy above Hull

0.2167

eV/atom

Uncorrected Energy

-6.5588

eV/atom

Volume/atom

12.90

Å³

c/a Ratio

1.8395

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0001

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.028190

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.727

Element Family

Metalloid-Nonmetal

Solute Fraction

0.273

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7595

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.3149

J/mol·K

Ω Parameter

10.3722

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.360%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5589

smaller = more stable mixing

VEC

4.909

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.529

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6914

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachhya aaadrrds aaaefqfm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042304

Reference Citation

The crystal structure and related material properties of Ni(WO4)2 were obtained from the Materials Project database (MP-ID: mp-1042304, 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_Ni(WO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85144700
_cell_length_b   5.10971000
_cell_length_c   10.76390623
_cell_angle_alpha   61.84942562
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni(WO4)2
_chemical_formula_sum   'Ni2 W4 O16'
_cell_volume   283.76287618
_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
  Ni  Ni0  1  0.34260800  0.50000000  0.75000000  1.0
  Ni  Ni1  1  0.65739200  0.50000000  0.25000000  1.0
  W  W2  1  0.17325100  0.24271300  0.49645100  1.0
  W  W3  1  0.17325100  0.75728700  0.00354900  1.0
  W  W4  1  0.82674900  0.75728700  0.50354900  1.0
  W  W5  1  0.82674900  0.24271300  0.99645100  1.0
  O  O6  1  0.33427400  0.71717300  0.86534400  1.0
  O  O7  1  0.33427400  0.28282700  0.63465600  1.0
  O  O8  1  0.66572600  0.28282700  0.13465600  1.0
  O  O9  1  0.66572600  0.71717300  0.36534400  1.0
  O  O10  1  0.89414800  0.18336400  0.39420700  1.0
  O  O11  1  0.89414800  0.81663600  0.10579300  1.0
  O  O12  1  0.10585200  0.81663600  0.60579300  1.0
  O  O13  1  0.10585200  0.18336400  0.89420700  1.0
  O  O14  1  0.60023700  0.25391000  0.88179900  1.0
  O  O15  1  0.60023700  0.74609000  0.61820100  1.0
  O  O16  1  0.39976300  0.74609000  0.11820100  1.0
  O  O17  1  0.39976300  0.25391000  0.38179900  1.0
  O  O18  1  0.90048200  0.66539400  0.89268400  1.0
  O  O19  1  0.09951800  0.33460600  0.10731600  1.0
  O  O20  1  0.90048200  0.33460600  0.60731600  1.0
  O  O21  1  0.09951800  0.66539400  0.39268400  1.0

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