BaAlFeCuO5

High-Entropy Materials HEA

MP-ID: mp-1042464 · Space group: P4mm (#99)

Materials Project API

Basic Information

Formula

BaAlFeCuO5

MP-ID

mp-1042464

Elements

Sites

Density

5.3258

g/cm³

Volume

113.40

Å³

Cell a

3.7286

Cell b

3.7286

Cell c

8.1567

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
10.85	8.1567	18.4	(0,0,1)
21.79	4.0784	3.9	(0,0,2)
26.28	3.3911	42.0	(1,0,1)
32.54	2.7519	100.0	(1,0,2)
32.94	2.7189	18.5	(0,0,3)
34.00	2.6365	39.4	(1,1,0)
35.79	2.5087	17.8	(1,1,1)
40.75	2.2141	4.3	(1,1,2)
41.09	2.1969	13.3	(1,0,3)
44.43	2.0392	5.4	(0,0,4)
48.07	1.8928	14.5	(1,1,3)
48.85	1.8643	32.0	(2,0,0)
50.20	1.8174	2.1	(2,0,1)
51.05	1.7891	6.1	(1,0,4)
54.09	1.6955	1.4	(2,0,2)
56.31	1.6337	10.3	(2,1,1)
56.40	1.6313	2.6	(0,0,5)
57.10	1.6130	10.3	(1,1,4)
59.93	1.5435	33.1	(2,1,2)
60.18	1.5376	11.3	(2,0,3)
62.10	1.4946	9.4	(1,0,5)
65.69	1.4215	6.1	(2,1,3)
67.52	1.3873	5.5	(1,1,5)
68.15	1.3759	6.0	(2,0,4)

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Energy Properties

Formation Energy/atom

-2.00697

eV/atom

Energy/atom

-6.78181

eV/atom

Energy above Hull

0.3580

eV/atom

Uncorrected Energy

-6.1495

eV/atom

Volume/atom

12.60

Å³

c/a Ratio

2.1876

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.9726

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.043850

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

131.0584

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.507%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9727

smaller = more stable mixing

VEC

4.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.049

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8097

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaachidc aaadvqvx aaadyslk aaaeqfnh aaafbbeh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042464

Reference Citation

The crystal structure and related material properties of BaAlFeCuO5 were obtained from the Materials Project database (MP-ID: mp-1042464, 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_BaAlFeCuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72858600
_cell_length_b   3.72858600
_cell_length_c   8.15671600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlFeCuO5
_chemical_formula_sum   'Ba1 Al1 Fe1 Cu1 O5'
_cell_volume   113.39754972
_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  0.02793100  1.0
  Al  Al1  1  0.00000000  0.00000000  0.47513700  1.0
  Fe  Fe2  1  0.50000000  0.50000000  0.69089100  1.0
  Cu  Cu3  1  0.50000000  0.50000000  0.28001100  1.0
  O  O4  1  0.00000000  0.50000000  0.60092900  1.0
  O  O5  1  0.50000000  0.00000000  0.60092900  1.0
  O  O6  1  0.00000000  0.50000000  0.29594500  1.0
  O  O7  1  0.50000000  0.00000000  0.29594500  1.0
  O  O8  1  0.50000000  0.50000000  0.92019900  1.0

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