BaCuWO5

High-Entropy Materials HEA

MP-ID: mp-1042556 · Space group: P4mm (#99)

Materials Project API

Basic Information

Formula

BaCuWO5

MP-ID

mp-1042556

Elements

Sites

Density

5.8248

g/cm³

Volume

132.48

Å³

Cell a

3.8384

Cell b

3.8384

Cell c

8.9920

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4mm

Point Group

4mm

Crystal System

Tetragonal

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
9.84	8.9920	11.5	(0,0,1)
19.75	4.4960	47.9	(0,0,2)
23.17	3.8384	18.1	(1,0,0)
25.23	3.5302	100.0	(1,0,1)
29.81	2.9973	21.3	(0,0,3)
30.63	2.9192	75.4	(1,0,2)
33.00	2.7141	43.6	(1,1,0)
34.52	2.5984	6.1	(1,1,1)
38.09	2.3624	21.4	(1,0,3)
38.75	2.3236	12.9	(1,1,2)
45.06	2.0119	24.7	(1,1,3)
46.83	1.9398	21.4	(1,0,4)
47.37	1.9192	30.0	(2,0,0)
48.50	1.8769	1.0	(2,0,1)
50.77	1.7984	10.0	(0,0,5)
51.79	1.7651	14.0	(2,0,2)
53.37	1.7166	3.6	(2,1,0)
54.41	1.6861	24.7	(2,1,1)
56.51	1.6285	5.5	(1,0,5)
56.98	1.6163	13.6	(2,0,3)
57.47	1.6037	25.0	(2,1,2)
61.89	1.4992	15.5	(1,1,5)
62.33	1.4896	9.8	(2,1,3)
67.04	1.3960	4.5	(1,0,6)

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Energy Properties

Formation Energy/atom

-1.86351

eV/atom

Energy/atom

-7.32802

eV/atom

Energy above Hull

0.4190

eV/atom

Uncorrected Energy

-6.3439

eV/atom

Volume/atom

16.56

Å³

c/a Ratio

2.3426

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

μB

Mag. Ordering

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 · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0735

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9254

J/mol·K

Ω Parameter

5.1337

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.434%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9151

smaller = more stable mixing

VEC

4.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.375

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7744

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaachigk aaadcibn aaadupnz aaaepwpv aaafbayc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042556

Reference Citation

The crystal structure and related material properties of BaCuWO5 were obtained from the Materials Project database (MP-ID: mp-1042556, 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_BaCuWO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83837800
_cell_length_b   3.83837800
_cell_length_c   8.99196200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCuWO5
_chemical_formula_sum   'Ba1 Cu1 W1 O5'
_cell_volume   132.47988601
_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  0.00000000  0.00000000  0.06551300  1.0
  Cu  Cu1  1  0.50000000  0.50000000  0.28433500  1.0
  W  W2  1  0.50000000  0.50000000  0.68764500  1.0
  O  O3  1  0.00000000  0.50000000  0.65264200  1.0
  O  O4  1  0.50000000  0.00000000  0.65264200  1.0
  O  O5  1  0.00000000  0.50000000  0.24752700  1.0
  O  O6  1  0.50000000  0.00000000  0.24752700  1.0
  O  O7  1  0.50000000  0.50000000  0.88598400  1.0

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