BaAlCu2O5

High-Entropy Materials HEA

MP-ID: mp-1042186 · Space group: P4mm (#99)

Materials Project API

Basic Information

Formula

BaAlCu2O5

MP-ID

mp-1042186

Elements

Sites

Density

5.7855

g/cm³

Volume

106.60

Å³

Cell a

3.7104

Cell b

3.7104

Cell c

7.7431

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
11.43	7.7431	12.7	(0,0,1)
26.64	3.3460	30.5	(1,0,1)
33.45	2.6788	100.0	(1,0,2)
34.18	2.6236	39.2	(1,1,0)
34.76	2.5810	20.0	(0,0,3)
36.15	2.4849	19.4	(1,1,1)
41.58	2.1719	3.5	(1,1,2)
46.94	1.9358	6.9	(0,0,4)
49.11	1.8552	30.9	(2,0,0)
49.54	1.8399	7.9	(1,1,3)
50.59	1.8041	1.6	(2,0,1)
53.38	1.7162	1.2	(1,0,4)
56.74	1.6225	7.8	(2,1,1)
59.33	1.5577	24.0	(1,1,4)
60.73	1.5252	34.7	(2,1,2)
61.56	1.5064	12.8	(2,0,3)
65.29	1.4291	7.2	(1,0,5)
70.28	1.3394	8.3	(2,0,4)
71.98	1.3118	8.8	(2,2,0)
75.46	1.2598	1.0	(2,1,4)
78.28	1.2213	1.6	(3,0,1)
78.47	1.2189	4.8	(1,0,6)
81.74	1.1781	7.4	(3,0,2)
82.15	1.1733	6.5	(3,1,0)

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Energy Properties

Formation Energy/atom

-1.79690

eV/atom

Energy/atom

-6.08610

eV/atom

Energy above Hull

0.3657

eV/atom

Uncorrected Energy

-5.7044

eV/atom

Volume/atom

11.84

Å³

c/a Ratio

2.0869

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0060

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

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

1.1491

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5533

J/mol·K

Ω Parameter

52.9153

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.502%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9667

smaller = more stable mixing

VEC

5.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.099

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8289

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaachhsm aaadvvtn aaadyewe aaaeqdyp aaafbeqt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042186

Reference Citation

The crystal structure and related material properties of BaAlCu2O5 were obtained from the Materials Project database (MP-ID: mp-1042186, 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_BaAlCu2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71036100
_cell_length_b   3.71036100
_cell_length_c   7.74309700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlCu2O5
_chemical_formula_sum   'Ba1 Al1 Cu2 O5'
_cell_volume   106.59750324
_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  0.50000000  0.50000000  0.97887100  1.0
  Al  Al1  1  0.50000000  0.50000000  0.47003800  1.0
  Cu  Cu2  1  0.00000000  0.00000000  0.68788500  1.0
  Cu  Cu3  1  0.00000000  0.00000000  0.24570100  1.0
  O  O4  1  0.50000000  0.00000000  0.61657500  1.0
  O  O5  1  0.00000000  0.50000000  0.61657500  1.0
  O  O6  1  0.50000000  0.00000000  0.30614400  1.0
  O  O7  1  0.00000000  0.50000000  0.30614400  1.0
  O  O8  1  0.00000000  0.00000000  0.95997500  1.0

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