Ba(WO3)6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-867545 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ba(WO3)6

MP-ID

mp-867545

Elements

Sites

Density

7.4673

g/cm³

Volume

679.74

Å³

Cell a

10.7413

Cell b

10.7413

Cell c

8.8585

α Angle

89.98

β Angle

89.98

γ Angle

41.69

Space Group

C2/m

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
9.99	8.8585	1.2	(0,0,1)
12.39	7.1438	5.5	(1,0,0)
13.33	6.6430	1.9	(1,1,1)
13.33	6.6411	1.8	(1,1,-1)
15.94	5.5611	7.5	(1,0,1)
17.61	5.0352	3.5	(2,1,0)
20.05	4.4292	16.0	(0,0,2)
20.29	4.3770	4.6	(2,1,-1)
20.33	4.3675	20.5	(2,2,1)
20.34	4.3663	21.8	(2,2,-1)
21.93	4.0527	12.0	(1,1,2)
21.94	4.0519	12.7	(1,1,-2)
23.27	3.8220	100.0	(1,-1,0)
23.63	3.7646	3.0	(1,0,2)
25.05	3.5547	1.2	(3,2,0)
25.38	3.5093	9.1	(1,-1,1)
26.81	3.3253	1.8	(2,1,-2)
26.84	3.3215	37.8	(2,2,2)
26.85	3.3205	34.9	(2,2,-2)
26.91	3.3128	4.3	(2,0,1)
26.92	3.3126	4.7	(2,0,-1)
27.03	3.2993	1.8	(3,2,1)
28.51	3.1305	40.6	(3,3,1)
28.52	3.1299	42.7	(3,3,-1)

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Energy Properties

Formation Energy/atom

-2.30132

eV/atom

Energy/atom

-9.05056

eV/atom

Energy above Hull

0.0002

eV/atom

Uncorrected Energy

-20.1111

eV/atom

Volume/atom

13.59

Å³

c/a Ratio

0.8247

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.720

Element Family

Metalloid-Nonmetal

Solute Fraction

0.280

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7078

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.8845

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.176%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6400

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6443

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.672

Family

O-rich Multi-Component

Matrix Element

O · 0.720

Related Tasks

Related computation task IDs (2)

aaabzdup aaagapkx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867545

Reference Citation

The crystal structure and related material properties of Ba(WO3)6 were obtained from the Materials Project database (MP-ID: mp-867545, 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…

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Raw CIF Data

# generated using pymatgen
data_Ba(WO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.74125653
_cell_length_b   10.74125653
_cell_length_c   8.85846241
_cell_angle_alpha   89.98417348
_cell_angle_beta   89.98417348
_cell_angle_gamma   41.68815508
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(WO3)6
_chemical_formula_sum   'Ba2 W12 O36'
_cell_volume   679.73521884
_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
  Ba  Ba0  1  0.87335753  0.87335753  0.08610787  1.0
  Ba  Ba1  1  0.12664247  0.12664247  0.91389213  1.0
  W  W2  1  0.46898305  0.96863904  0.20669012  1.0
  W  W3  1  0.28517210  0.77889165  0.20513825  1.0
  W  W4  1  0.96863904  0.46898305  0.20669012  1.0
  W  W5  1  0.77889165  0.28517210  0.20513825  1.0
  W  W6  1  0.12699647  0.62388249  0.43445005  1.0
  W  W7  1  0.62388249  0.12699647  0.43445005  1.0
  W  W8  1  0.87300353  0.37611751  0.56554995  1.0
  W  W9  1  0.37611751  0.87300353  0.56554995  1.0
  W  W10  1  0.22110835  0.71482790  0.79486175  1.0
  W  W11  1  0.53101695  0.03136096  0.79330988  1.0
  W  W12  1  0.03136096  0.53101695  0.79330988  1.0
  W  W13  1  0.71482790  0.22110835  0.79486175  1.0
  O  O14  1  0.38303710  0.86749531  0.14588361  1.0
  O  O15  1  0.86749531  0.38303710  0.14588361  1.0
  O  O16  1  0.21272962  0.21272962  0.19616662  1.0
  O  O17  1  0.72435143  0.72435143  0.20371495  1.0
  O  O18  1  0.53124275  0.53124275  0.21661548  1.0
  O  O19  1  0.03355857  0.03355857  0.18089692  1.0
  O  O20  1  0.18324298  0.70180268  0.27719633  1.0
  O  O21  1  0.70180268  0.18324298  0.27719633  1.0
  O  O22  1  0.54736633  0.06906441  0.27723802  1.0
  O  O23  1  0.06906441  0.54736633  0.27723802  1.0
  O  O24  1  0.29676106  0.82506834  0.40875506  1.0
  O  O25  1  0.87033659  0.87033659  0.41980626  1.0
  O  O26  1  0.38020633  0.38020633  0.43614747  1.0
  O  O27  1  0.44204024  0.93677709  0.40962857  1.0
  O  O28  1  0.93677709  0.44204024  0.40962857  1.0
  O  O29  1  0.82506834  0.29676106  0.40875506  1.0
  O  O30  1  0.61979367  0.61979367  0.56385253  1.0
  O  O31  1  0.12966341  0.12966341  0.58019374  1.0
  O  O32  1  0.70323894  0.17493166  0.59124494  1.0
  O  O33  1  0.55795976  0.06322291  0.59037143  1.0
  O  O34  1  0.17493166  0.70323894  0.59124494  1.0
  O  O35  1  0.06322291  0.55795976  0.59037143  1.0
  O  O36  1  0.45263367  0.93093559  0.72276198  1.0
  O  O37  1  0.29819732  0.81675702  0.72280367  1.0
  O  O38  1  0.93093559  0.45263367  0.72276198  1.0
  O  O39  1  0.81675702  0.29819732  0.72280367  1.0
  O  O40  1  0.27564857  0.27564857  0.79628505  1.0
  O  O41  1  0.96644143  0.96644143  0.81910308  1.0
  O  O42  1  0.46875725  0.46875725  0.78338452  1.0
  O  O43  1  0.78727038  0.78727038  0.80383338  1.0
  O  O44  1  0.13250469  0.61696290  0.85411639  1.0
  O  O45  1  0.61696290  0.13250469  0.85411639  1.0
  O  O46  1  0.50000000  0.00000000  -0.00000000  1.0
  O  O47  1  0.73772227  0.26227773  -0.00000000  1.0
  O  O48  1  -0.00000000  0.50000000  -0.00000000  1.0
  O  O49  1  0.26227773  0.73772227  -0.00000000  1.0

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