BaAlCu4O7

High-Entropy Materials HEA

MP-ID: mp-1048141 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

BaAlCu4O7

MP-ID

mp-1048141

Elements

Sites

Density

5.7266

g/cm³

Volume

307.65

Å³

Cell a

5.9845

Cell b

5.9845

Cell c

9.9190

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
17.89	4.9595	3.9	(0,0,0,2)
19.32	4.5935	8.6	(1,-1,0,1)
19.32	4.5935	17.3	(1,0,-1,1)
24.85	3.5832	3.5	(1,0,-1,2)
29.86	2.9923	15.8	(2,-1,-1,0)
29.86	2.9923	7.9	(1,1,-2,0)
32.11	2.7874	60.7	(1,0,-1,3)
34.61	2.5914	3.8	(2,0,-2,0)
35.02	2.5621	84.3	(2,-1,-1,2)
35.81	2.5072	100.0	(2,0,-2,1)
36.23	2.4797	26.9	(0,0,0,4)
39.23	2.2968	14.1	(2,0,-2,2)
40.32	2.2369	11.1	(1,0,-1,4)
44.42	2.0396	2.5	(2,0,-2,3)
46.35	1.9589	1.1	(3,-2,-1,0)
46.35	1.9589	2.2	(3,-1,-2,0)
47.30	1.9218	2.7	(3,-2,-1,1)
47.30	1.9218	5.4	(3,-1,-2,1)
47.63	1.9093	5.2	(2,-1,-1,4)
49.18	1.8527	1.6	(1,0,-1,5)
50.07	1.8219	2.7	(3,-1,-2,2)
50.97	1.7916	1.5	(2,0,-2,4)
53.01	1.7276	1.4	(3,-3,0,0)
53.01	1.7276	2.8	(3,0,-3,0)

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Energy Properties

Formation Energy/atom

-1.62877

eV/atom

Energy/atom

-5.99009

eV/atom

Energy above Hull

0.1585

eV/atom

Uncorrected Energy

-5.6202

eV/atom

Volume/atom

11.83

Å³

c/a Ratio

1.6574

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.3020

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017230

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.538

Element Family

Metalloid-Nonmetal

Solute Fraction

0.462

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0906

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0672

J/mol·K

Ω Parameter

57.0884

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.926%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9111

smaller = more stable mixing

VEC

5.923

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.095

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7867

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachqqe aaadyuuz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048141

Reference Citation

The crystal structure and related material properties of BaAlCu4O7 were obtained from the Materials Project database (MP-ID: mp-1048141, 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_BaAlCu4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98452056
_cell_length_b   5.98452056
_cell_length_c   9.91896500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000623
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlCu4O7
_chemical_formula_sum   'Ba2 Al2 Cu8 O14'
_cell_volume   307.64912870
_cell_formula_units_Z   2
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  0.66666700  0.33333300  0.50279800  1.0
  Ba  Ba1  1  0.33333300  0.66666700  0.00279800  1.0
  Al  Al2  1  0.66666700  0.33333300  0.88108200  1.0
  Al  Al3  1  0.33333300  0.66666700  0.38108200  1.0
  Cu  Cu4  1  0.82265700  0.17734300  0.19106600  1.0
  Cu  Cu5  1  0.64531300  0.82265700  0.69106600  1.0
  Cu  Cu6  1  0.17734300  0.35468700  0.69106600  1.0
  Cu  Cu7  1  0.82265700  0.64531300  0.19106600  1.0
  Cu  Cu8  1  0.35468700  0.17734300  0.19106600  1.0
  Cu  Cu9  1  0.17734300  0.82265700  0.69106600  1.0
  Cu  Cu10  1  0.00000000  0.00000000  0.44085300  1.0
  Cu  Cu11  1  0.00000000  0.00000000  0.94085300  1.0
  O  O12  1  0.82021400  0.17978600  0.99425800  1.0
  O  O13  1  0.64042700  0.82021400  0.49425800  1.0
  O  O14  1  0.17978600  0.35957300  0.49425800  1.0
  O  O15  1  0.82021400  0.64042700  0.99425800  1.0
  O  O16  1  0.35957300  0.17978600  0.99425800  1.0
  O  O17  1  0.17978600  0.82021400  0.49425800  1.0
  O  O18  1  0.00000000  0.00000000  0.74696600  1.0
  O  O19  1  0.00000000  0.00000000  0.24696600  1.0
  O  O20  1  0.48498600  0.51501400  0.26877500  1.0
  O  O21  1  0.96997200  0.48498600  0.76877500  1.0
  O  O22  1  0.51501400  0.03002800  0.76877500  1.0
  O  O23  1  0.48498600  0.96997200  0.26877500  1.0
  O  O24  1  0.51501400  0.48498600  0.76877500  1.0
  O  O25  1  0.03002800  0.51501400  0.26877500  1.0

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