BaAlCuNiO5
High-Entropy Materials HEAMP-ID: mp-1042478 · Space group: P4mm (#99)
Basic Information
Formula
BaAlCuNiO5
MP-ID
mp-1042478
Elements
5
Sites
9
Density
5.7839
g/cm³
Volume
105.23
ų
Cell a
3.7162
Å
Cell b
3.7162
Å
Cell c
7.6201
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 |
|---|---|---|---|
| 11.61 | 7.6201 | 13.5 | (0,0,1) |
| 26.69 | 3.3401 | 31.2 | (1,0,1) |
| 33.69 | 2.6603 | 100.0 | (1,0,2) |
| 34.12 | 2.6277 | 39.7 | (1,1,0) |
| 35.34 | 2.5400 | 19.8 | (0,0,3) |
| 36.16 | 2.4842 | 20.1 | (1,1,1) |
| 41.76 | 2.1632 | 4.2 | (1,1,2) |
| 47.74 | 1.9050 | 6.9 | (0,0,4) |
| 49.03 | 1.8581 | 31.6 | (2,0,0) |
| 49.94 | 1.8263 | 7.5 | (1,1,3) |
| 50.56 | 1.8052 | 1.8 | (2,0,1) |
| 54.10 | 1.6953 | 1.2 | (1,0,4) |
| 56.69 | 1.6238 | 8.1 | (2,1,1) |
| 59.98 | 1.5424 | 23.3 | (1,1,4) |
| 60.81 | 1.5233 | 35.3 | (2,1,2) |
| 61.87 | 1.4997 | 13.0 | (2,0,3) |
| 66.29 | 1.4101 | 7.2 | (1,0,5) |
| 70.84 | 1.3302 | 8.5 | (2,0,4) |
| 71.85 | 1.3139 | 9.1 | (2,2,0) |
| 75.99 | 1.2523 | 1.1 | (2,1,4) |
| 78.18 | 1.2227 | 1.7 | (3,0,1) |
| 79.81 | 1.2018 | 4.9 | (1,0,6) |
| 81.75 | 1.1780 | 7.5 | (3,0,2) |
| 81.99 | 1.1752 | 6.7 | (3,1,0) |
Energy Properties
Formation Energy/atom
-1.81853
eV/atom
Energy/atom
-6.29450
eV/atom
Energy above Hull
0.3988
eV/atom
Uncorrected Energy
-5.6305
eV/atom
Volume/atom
11.69
ų
c/a Ratio
2.0505
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.3137
μB
Mag. Ordering
FiM
Mag. Sites
2
Magnetization/Volume
0.012480
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
6.7914
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
51.520%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9659
smaller = more stable mixing
VEC
5.111
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.938
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-1042478
Reference Citation
The crystal structure and related material properties of BaAlCuNiO5 were obtained from the Materials Project database (MP-ID: mp-1042478, 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_BaAlCuNiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71617900
_cell_length_b 3.71617900
_cell_length_c 7.62007200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAlCuNiO5
_chemical_formula_sum 'Ba1 Al1 Cu1 Ni1 O5'
_cell_volume 105.23309038
_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 0.97585200 1.0
Al Al1 1 0.00000000 0.00000000 0.47956800 1.0
Cu Cu2 1 0.50000000 0.50000000 0.24608400 1.0
Ni Ni3 1 0.50000000 0.50000000 0.68828800 1.0
O O4 1 0.00000000 0.50000000 0.62034200 1.0
O O5 1 0.50000000 0.00000000 0.62034200 1.0
O O6 1 0.00000000 0.50000000 0.30297000 1.0
O O7 1 0.50000000 0.00000000 0.30297000 1.0
O O8 1 0.50000000 0.50000000 0.95149800 1.0
