BaAlCuWO5

High-Entropy Materials HEA

MP-ID: mp-1042519 · Space group: P4mm (#99)

Materials Project API

Basic Information

Formula

BaAlCuWO5

MP-ID

mp-1042519

Elements

Sites

Density

5.7529

g/cm³

Volume

141.93

Å³

Cell a

3.9917

Cell b

3.9917

Cell c

8.9071

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
9.93	8.9071	92.6	(0,0,1)
19.94	4.4536	18.4	(0,0,2)
22.27	3.9917	15.1	(1,0,0)
24.44	3.6427	89.8	(1,0,1)
30.06	2.9725	100.0	(1,0,2)
30.10	2.9690	39.6	(0,0,3)
31.70	2.8226	68.4	(1,1,0)
33.30	2.6907	23.0	(1,1,1)
37.73	2.3841	4.7	(1,1,2)
37.76	2.3823	44.6	(1,0,3)
40.51	2.2268	11.3	(0,0,4)
44.28	2.0457	23.8	(1,1,3)
45.44	1.9959	46.1	(2,0,0)
46.64	1.9476	9.0	(2,0,1)
50.08	1.8213	5.5	(2,0,2)
51.17	1.7852	3.2	(2,1,0)
51.29	1.7814	8.6	(0,0,5)
52.26	1.7504	23.3	(2,1,1)
52.33	1.7482	18.5	(1,1,4)
55.45	1.6570	36.8	(2,1,2)
55.47	1.6564	25.8	(2,0,3)
56.57	1.6268	6.0	(1,0,5)
60.52	1.5299	22.7	(2,1,3)
61.56	1.5065	12.0	(1,1,5)

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Energy Properties

Formation Energy/atom

-1.90264

eV/atom

Energy/atom

-7.17617

eV/atom

Energy above Hull

0.6990

eV/atom

Uncorrected Energy

-6.3014

eV/atom

Volume/atom

15.77

Å³

c/a Ratio

2.2314

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8708

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013180

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3031

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8339

J/mol·K

Ω Parameter

9.8324

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.597%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9396

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.889

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8097

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaachifj aaadbgmr aaadvtyo aaaeqeri aaafbdjg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042519

Reference Citation

The crystal structure and related material properties of BaAlCuWO5 were obtained from the Materials Project database (MP-ID: mp-1042519, 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_BaAlCuWO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99173400
_cell_length_b   3.99173400
_cell_length_c   8.90709100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlCuWO5
_chemical_formula_sum   'Ba1 Al1 Cu1 W1 O5'
_cell_volume   141.92505648
_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  0.91877600  1.0
  Al  Al1  1  0.00000000  0.00000000  0.34395800  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.33125500  1.0
  W  W3  1  0.50000000  0.50000000  0.67898900  1.0
  O  O4  1  0.00000000  0.50000000  0.67451900  1.0
  O  O5  1  0.50000000  0.00000000  0.67451900  1.0
  O  O6  1  0.00000000  0.50000000  0.32401200  1.0
  O  O7  1  0.50000000  0.00000000  0.32401200  1.0
  O  O8  1  0.50000000  0.50000000  0.91002900  1.0

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