Ta(WO4)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1041809 · Space group: P2/c (#13)

Materials Project API

Basic Information

Formula

Ta(WO4)2

MP-ID

mp-1041809

Elements

Sites

Density

7.8968

g/cm³

Volume

284.56

Å³

Cell a

5.8952

Cell b

5.1550

Cell c

10.6772

α Angle

61.28

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
15.03	5.8952	9.2	(1,0,0)
17.78	4.9888	32.3	(1,0,1)
18.96	4.6818	26.9	(0,0,2)
19.64	4.5208	29.5	(0,1,0)
19.68	4.5109	12.8	(0,1,2)
22.92	3.8806	30.4	(1,1,1)
24.28	3.6663	100.0	(1,0,2)
24.82	3.5874	11.3	(1,1,0)
24.85	3.5825	21.1	(1,1,2)
29.88	2.9906	79.2	(1,1,-1)
29.94	2.9849	78.3	(1,1,3)
30.32	2.9476	2.0	(2,0,0)
31.83	2.8116	11.4	(2,0,1)
32.46	2.7584	3.4	(1,0,3)
33.53	2.6730	5.7	(0,1,-2)
33.60	2.6669	7.9	(0,1,4)
34.81	2.5775	36.0	(0,2,2)
35.07	2.5588	64.3	(2,1,1)
36.01	2.4944	4.4	(2,0,2)
36.92	2.4345	4.0	(1,1,-2)
37.00	2.4298	1.7	(1,1,4)
38.46	2.3409	20.9	(0,0,4)
39.37	2.2886	6.5	(1,2,3)
39.88	2.2604	8.7	(0,2,0)

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Energy Properties

Formation Energy/atom

-2.38837

eV/atom

Energy/atom

-9.42172

eV/atom

Energy above Hull

0.1492

eV/atom

Uncorrected Energy

-8.1152

eV/atom

Volume/atom

12.93

Å³

c/a Ratio

1.8112

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.727

Element Family

Metalloid-Nonmetal

Solute Fraction

0.273

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

48.2704

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.126%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6444

smaller = more stable mixing

VEC

4.455

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.132

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6914

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.564

Family

O-rich Multi-Component

Matrix Element

O · 0.727

Related Tasks

Related computation task IDs (2)

aaachhem aaaecepa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041809

Reference Citation

The crystal structure and related material properties of Ta(WO4)2 were obtained from the Materials Project database (MP-ID: mp-1041809, 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_Ta(WO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89521600
_cell_length_b   5.15500800
_cell_length_c   10.67718092
_cell_angle_alpha   61.27956561
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta(WO4)2
_chemical_formula_sum   'Ta2 W4 O16'
_cell_volume   284.55931060
_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
  Ta  Ta0  1  0.38175200  0.50000000  0.75000000  1.0
  Ta  Ta1  1  0.61824800  0.50000000  0.25000000  1.0
  W  W2  1  0.15040200  0.25888100  0.50497300  1.0
  W  W3  1  0.15040200  0.74111900  0.99502700  1.0
  W  W4  1  0.84959800  0.74111900  0.49502700  1.0
  W  W5  1  0.84959800  0.25888100  0.00497300  1.0
  O  O6  1  0.34272100  0.71165000  0.86018100  1.0
  O  O7  1  0.34272100  0.28835000  0.63981900  1.0
  O  O8  1  0.65727900  0.28835000  0.13981900  1.0
  O  O9  1  0.65727900  0.71165000  0.36018100  1.0
  O  O10  1  0.88039600  0.18425300  0.39088800  1.0
  O  O11  1  0.88039600  0.81574700  0.10911200  1.0
  O  O12  1  0.11960400  0.81574700  0.60911200  1.0
  O  O13  1  0.11960400  0.18425300  0.89088800  1.0
  O  O14  1  0.60727100  0.25501300  0.88281300  1.0
  O  O15  1  0.60727100  0.74498700  0.61718700  1.0
  O  O16  1  0.39272900  0.74498700  0.11718700  1.0
  O  O17  1  0.39272900  0.25501300  0.38281300  1.0
  O  O18  1  0.89229500  0.67187500  0.88939600  1.0
  O  O19  1  0.10770500  0.32812500  0.11060400  1.0
  O  O20  1  0.89229500  0.32812500  0.61060400  1.0
  O  O21  1  0.10770500  0.67187500  0.38939600  1.0

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