BaAlCuWO5
High-Entropy Materials HEAMP-ID: mp-1044976 · Space group: Pmm2 (#25)
Basic Information
Formula
BaAlCuWO5
MP-ID
mp-1044976
Elements
5
Sites
9
Density
5.5498
g/cm³
Volume
147.12
ų
Cell a
3.8190
Å
Cell b
3.9626
Å
Cell c
9.7216
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 9.10 | 9.7216 | 100.0 | (0,0,1) |
| 18.25 | 4.8608 | 13.1 | (0,0,2) |
| 22.44 | 3.9626 | 5.1 | (0,1,0) |
| 23.29 | 3.8190 | 4.7 | (1,0,0) |
| 24.26 | 3.6695 | 44.7 | (0,1,1) |
| 25.05 | 3.5546 | 34.0 | (1,0,1) |
| 27.53 | 3.2405 | 20.2 | (0,0,3) |
| 29.07 | 3.0713 | 21.6 | (0,1,2) |
| 29.75 | 3.0030 | 27.5 | (1,0,2) |
| 32.56 | 2.7498 | 44.2 | (1,1,0) |
| 33.88 | 2.6460 | 18.4 | (1,1,1) |
| 35.80 | 2.5085 | 27.5 | (0,1,3) |
| 36.36 | 2.4709 | 20.2 | (1,0,3) |
| 36.99 | 2.4304 | 15.6 | (0,0,4) |
| 37.58 | 2.3934 | 3.4 | (1,1,2) |
| 43.15 | 2.0967 | 10.1 | (1,1,3) |
| 43.69 | 2.0718 | 3.3 | (0,1,4) |
| 44.17 | 2.0504 | 2.6 | (1,0,4) |
| 45.80 | 1.9813 | 15.6 | (0,2,0) |
| 46.72 | 1.9443 | 4.9 | (0,0,5) |
| 46.79 | 1.9414 | 4.0 | (0,2,1) |
| 47.62 | 1.9095 | 13.8 | (2,0,0) |
| 48.59 | 1.8737 | 3.5 | (2,0,1) |
| 49.69 | 1.8347 | 1.6 | (0,2,2) |
Energy Properties
Formation Energy/atom
-1.94600
eV/atom
Energy/atom
-7.21952
eV/atom
Energy above Hull
0.6556
eV/atom
Uncorrected Energy
-6.3448
eV/atom
Volume/atom
16.35
ų
c/a Ratio
2.5456
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.5366
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.010440
μB/ų
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
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1044976
Reference Citation
The crystal structure and related material properties of BaAlCuWO5 were obtained from the Materials Project database (MP-ID: mp-1044976, 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 3.81900000
_cell_length_b 3.96259300
_cell_length_c 9.72159700
_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 147.11831435
_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 0.91536200 1.0
Al Al1 1 0.00000000 0.00000000 0.30831900 1.0
Cu Cu2 1 0.50000000 0.50000000 0.39165800 1.0
W W3 1 0.50000000 0.50000000 0.68240200 1.0
O O4 1 0.00000000 0.50000000 0.67730800 1.0
O O5 1 0.50000000 0.00000000 0.70055400 1.0
O O6 1 0.00000000 0.50000000 0.35173300 1.0
O O7 1 0.50000000 0.00000000 0.26561300 1.0
O O8 1 0.50000000 0.50000000 0.89497000 1.0
