BaAlCuBiO5

High-Entropy Materials HEA

MP-ID: mp-1042180 · Space group: P4mm (#99)

Materials Project API

Basic Information

Formula

BaAlCuBiO5

MP-ID

mp-1042180

Elements

Sites

Density

6.5533

g/cm³

Volume

130.96

Å³

Cell a

3.7382

Cell b

3.7382

Cell c

9.3716

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
9.44	9.3716	8.1	(0,0,1)
18.94	4.6858	24.6	(0,0,2)
23.80	3.7382	14.7	(1,0,0)
25.66	3.4722	82.3	(1,0,1)
28.57	3.1239	27.9	(0,0,3)
30.59	2.9222	100.0	(1,0,2)
33.91	2.6433	50.2	(1,1,0)
35.28	2.5440	9.0	(1,1,1)
37.52	2.3971	19.2	(1,0,3)
38.42	2.3429	2.5	(0,0,4)
39.13	2.3023	15.6	(1,1,2)
44.92	2.0179	37.1	(1,1,3)
45.70	1.9852	23.8	(1,0,4)
48.57	1.8743	6.8	(0,0,5)
48.72	1.8691	31.6	(2,0,0)
52.17	1.7533	6.8	(1,1,4)
52.73	1.7361	7.4	(2,0,2)
54.79	1.6755	11.9	(1,0,5)
54.92	1.6718	3.1	(2,1,0)
55.86	1.6458	20.6	(2,1,1)
57.46	1.6039	16.0	(2,0,3)
58.63	1.5746	32.2	(2,1,2)
59.15	1.5619	1.5	(0,0,6)
60.56	1.5290	15.2	(1,1,5)

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Energy Properties

Formation Energy/atom

-1.89503

eV/atom

Energy/atom

-6.16099

eV/atom

Energy above Hull

0.4574

eV/atom

Uncorrected Energy

-5.7793

eV/atom

Volume/atom

14.55

Å³

c/a Ratio

2.5070

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0031

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

14.3127

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.324%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9576

smaller = more stable mixing

VEC

4.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.346

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8097

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaachhsd aaadvwuk aaadxqto aaaephfv aaafberp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042180

Reference Citation

The crystal structure and related material properties of BaAlCuBiO5 were obtained from the Materials Project database (MP-ID: mp-1042180, 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_BaAlCuBiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73819000
_cell_length_b   3.73819000
_cell_length_c   9.37159800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlCuBiO5
_chemical_formula_sum   'Ba1 Al1 Cu1 Bi1 O5'
_cell_volume   130.95931470
_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  0.05533400  1.0
  Al  Al1  1  0.00000000  0.00000000  0.44205800  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.27880400  1.0
  Bi  Bi3  1  0.50000000  0.50000000  0.69746100  1.0
  O  O4  1  0.00000000  0.50000000  0.56596800  1.0
  O  O5  1  0.50000000  0.00000000  0.56596800  1.0
  O  O6  1  0.00000000  0.50000000  0.30625600  1.0
  O  O7  1  0.50000000  0.00000000  0.30625600  1.0
  O  O8  1  0.50000000  0.50000000  0.96982100  1.0

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