BaW6O19

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-675198 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

BaW6O19

MP-ID

mp-675198

Elements

Sites

Density

6.6651

g/cm³

Volume

384.76

Å³

Cell a

7.5407

Cell b

7.5407

Cell c

7.8330

α Angle

89.98

β Angle

89.98

γ Angle

120.25

Space Group

Point Group

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
11.30	7.8330	3.8	(0,0,0,1)
13.54	6.5385	13.3	(1,-1,0,0)
13.59	6.5141	31.4	(1,0,-1,0)
17.67	5.0196	3.7	(1,-1,0,1)
17.70	5.0103	3.9	(1,0,-1,1)
17.71	5.0067	3.7	(1,0,-1,-1)
22.70	3.9165	65.8	(0,0,0,2)
23.60	3.7703	8.7	(2,-1,-1,0)
23.69	3.7563	4.3	(1,1,-2,0)
26.23	3.3978	1.2	(2,-1,-1,1)
26.24	3.3967	1.4	(2,-1,-1,-1)
26.53	3.3599	15.8	(1,-1,0,2)
26.55	3.3576	11.2	(1,0,-1,2)
26.56	3.3555	11.9	(1,0,-1,-2)
27.28	3.2693	52.1	(2,-2,0,0)
27.38	3.2571	100.0	(2,0,-2,0)
32.97	2.7168	6.5	(2,-1,-1,2)
32.98	2.7157	6.8	(2,-1,-1,-2)
33.03	2.7121	3.8	(1,1,-2,2)
33.06	2.7098	4.2	(1,1,-2,-2)
35.78	2.5098	22.8	(2,-2,0,2)
35.85	2.5051	25.2	(2,0,-2,2)
35.87	2.5034	23.5	(2,0,-2,-2)
41.43	2.1795	1.2	(3,-3,0,0)

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Energy Properties

Formation Energy/atom

-1.97785

eV/atom

Energy/atom

-8.65781

eV/atom

Energy above Hull

0.3372

eV/atom

Uncorrected Energy

-7.2939

eV/atom

Volume/atom

14.80

Å³

c/a Ratio

1.0388

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0030

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.731

Element Family

Metalloid-Nonmetal

Solute Fraction

0.269

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6929

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.7608

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.097%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6314

smaller = more stable mixing

VEC

4.385

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6307

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.473

Family

O-rich Multi-Component

Matrix Element

O · 0.731

Related Tasks

Related computation task IDs (2)

aaacbybl aaadaeyp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-675198

Reference Citation

The crystal structure and related material properties of BaW6O19 were obtained from the Materials Project database (MP-ID: mp-675198, 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_BaW6O19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.54065865
_cell_length_b   7.54065865
_cell_length_c   7.83301367
_cell_angle_alpha   89.97645457
_cell_angle_beta   89.97645457
_cell_angle_gamma   120.24679701
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaW6O19
_chemical_formula_sum   'Ba1 W6 O19'
_cell_volume   384.76229647
_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
  Ba  Ba0  1  0.00765400  0.00765400  0.59083300  1.0
  W  W1  1  0.99827500  0.49721700  0.25198800  1.0
  W  W2  1  0.49878000  0.49878000  0.75082900  1.0
  W  W3  1  0.49906300  0.99835800  0.75615900  1.0
  W  W4  1  0.49721700  0.99827500  0.25198800  1.0
  W  W5  1  0.49904300  0.49904300  0.23558600  1.0
  W  W6  1  0.99835800  0.49906300  0.75615900  1.0
  O  O7  1  0.99683600  0.49896800  0.99937900  1.0
  O  O8  1  0.00014600  0.49674200  0.50035500  1.0
  O  O9  1  0.78626500  0.56872500  0.24205500  1.0
  O  O10  1  0.79722700  0.58493600  0.75271000  1.0
  O  O11  1  0.78937200  0.20820100  0.74573400  1.0
  O  O12  1  0.78712700  0.20803000  0.25458900  1.0
  O  O13  1  0.42556400  0.20927500  0.23744600  1.0
  O  O14  1  0.41302400  0.20081800  0.75617700  1.0
  O  O15  1  0.49896800  0.99683600  0.99937900  1.0
  O  O16  1  0.49674200  0.00014600  0.50035500  1.0
  O  O17  1  0.56872500  0.78626500  0.24205500  1.0
  O  O18  1  0.58493600  0.79722700  0.75271000  1.0
  O  O19  1  0.59459700  0.59459700  0.49490000  1.0
  O  O20  1  0.20820100  0.78937200  0.74573400  1.0
  O  O21  1  0.20803000  0.78712700  0.25458900  1.0
  O  O22  1  0.39408500  0.39408500  0.49332800  1.0
  O  O23  1  0.50167300  0.50167300  0.00134400  1.0
  O  O24  1  0.20927500  0.42556400  0.23744600  1.0
  O  O25  1  0.20081800  0.41302400  0.75617700  1.0

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