BaAlCrCuO5
High-Entropy Materials HEAMP-ID: mp-1042497 · Space group: P4mm (#99)
Basic Information
Formula
BaAlCrCuO5
MP-ID
mp-1042497
Elements
5
Sites
9
Density
5.3832
g/cm³
Volume
111.00
ų
Cell a
3.7622
Å
Cell b
3.7622
Å
Cell c
7.8425
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4mm
Point Group
4mm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 11.28 | 7.8425 | 14.1 | (0,0,1) |
| 22.68 | 3.9213 | 1.7 | (0,0,2) |
| 26.27 | 3.3921 | 41.9 | (1,0,1) |
| 33.00 | 2.7148 | 100.0 | (1,0,2) |
| 33.69 | 2.6603 | 40.6 | (1,1,0) |
| 34.30 | 2.6142 | 24.2 | (0,0,3) |
| 35.64 | 2.5193 | 20.0 | (1,1,1) |
| 41.00 | 2.2015 | 6.7 | (1,1,2) |
| 42.09 | 2.1468 | 5.3 | (1,0,3) |
| 46.31 | 1.9606 | 4.8 | (0,0,4) |
| 48.39 | 1.8811 | 33.5 | (2,0,0) |
| 48.84 | 1.8646 | 11.2 | (1,1,3) |
| 49.85 | 1.8292 | 1.9 | (2,0,1) |
| 52.64 | 1.7387 | 4.3 | (1,0,4) |
| 55.89 | 1.6451 | 10.6 | (2,1,1) |
| 58.48 | 1.5783 | 16.7 | (1,1,4) |
| 59.81 | 1.5462 | 34.6 | (2,1,2) |
| 60.65 | 1.5269 | 15.6 | (2,0,3) |
| 64.35 | 1.4477 | 10.5 | (1,0,5) |
| 66.04 | 1.4148 | 2.6 | (2,1,3) |
| 69.21 | 1.3574 | 6.0 | (2,0,4) |
| 69.58 | 1.3511 | 1.2 | (1,1,5) |
| 70.84 | 1.3301 | 9.6 | (2,2,0) |
| 72.29 | 1.3071 | 1.1 | (0,0,6) |
Energy Properties
Formation Energy/atom
-2.13584
eV/atom
Energy/atom
-7.04213
eV/atom
Energy above Hull
0.4368
eV/atom
Uncorrected Energy
-6.4384
eV/atom
Volume/atom
12.33
ų
c/a Ratio
2.0846
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.9997
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.027020
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
140.0532
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
51.502%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9890
smaller = more stable mixing
VEC
4.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.049
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-1042497
Reference Citation
The crystal structure and related material properties of BaAlCrCuO5 were obtained from the Materials Project database (MP-ID: mp-1042497, 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_BaAlCrCuO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76215700
_cell_length_b 3.76215700
_cell_length_c 7.84250300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAlCrCuO5
_chemical_formula_sum 'Ba1 Al1 Cr1 Cu1 O5'
_cell_volume 111.00141732
_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 0.99840400 1.0
Al Al1 1 0.00000000 0.00000000 0.46763500 1.0
Cr Cr2 1 0.50000000 0.50000000 0.68221600 1.0
Cu Cu3 1 0.50000000 0.50000000 0.27072200 1.0
O O4 1 0.00000000 0.50000000 0.61793500 1.0
O O5 1 0.50000000 0.00000000 0.61793500 1.0
O O6 1 0.00000000 0.50000000 0.30256500 1.0
O O7 1 0.50000000 0.00000000 0.30256500 1.0
O O8 1 0.50000000 0.50000000 0.92793900 1.0
