BaAlCoCuO5

High-Entropy Materials HEA

MP-ID: mp-1042494 · Space group: P4mm (#99)

Materials Project API

Basic Information

Formula

BaAlCoCuO5

MP-ID

mp-1042494

Elements

Sites

Density

5.4231

g/cm³

Volume

112.31

Å³

Cell a

3.7165

Cell b

3.7165

Cell c

8.1313

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
10.88	8.1313	14.8	(0,0,1)
21.86	4.0656	3.9	(0,0,2)
26.37	3.3801	42.3	(1,0,1)
32.64	2.7431	100.0	(1,0,2)
33.05	2.7104	17.1	(0,0,3)
34.12	2.6279	38.7	(1,1,0)
35.91	2.5006	15.2	(1,1,1)
40.89	2.2070	3.8	(1,1,2)
41.22	2.1899	9.1	(1,0,3)
44.57	2.0328	6.2	(0,0,4)
48.23	1.8867	16.6	(1,1,3)
49.02	1.8582	31.1	(2,0,0)
50.37	1.8115	1.7	(2,0,1)
51.22	1.7835	6.7	(1,0,4)
54.28	1.6901	1.4	(2,0,2)
56.51	1.6284	10.4	(2,1,1)
56.59	1.6263	2.0	(0,0,5)
57.30	1.6079	9.0	(1,1,4)
60.15	1.5385	33.0	(2,1,2)
60.40	1.5326	10.6	(2,0,3)
62.32	1.4899	9.9	(1,0,5)
65.93	1.4169	4.1	(2,1,3)
67.76	1.3829	3.9	(1,1,5)
68.40	1.3715	6.7	(2,0,4)

Get direct link

Energy Properties

Formation Energy/atom

-1.89886

eV/atom

Energy/atom

-6.52519

eV/atom

Energy above Hull

0.3692

eV/atom

Uncorrected Energy

-5.9615

eV/atom

Volume/atom

12.48

Å³

c/a Ratio

2.1879

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.7879

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.033730

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

9.2865

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.513%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9684

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.691

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8097

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaachiek aaadbuok aaaduamq aaaeqdlv aaafbbsc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042494

Reference Citation

The crystal structure and related material properties of BaAlCoCuO5 were obtained from the Materials Project database (MP-ID: mp-1042494, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_BaAlCoCuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71644500
_cell_length_b   3.71644500
_cell_length_c   8.13125100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlCoCuO5
_chemical_formula_sum   'Ba1 Al1 Co1 Cu1 O5'
_cell_volume   112.30854152
_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  0.02908800  1.0
  Al  Al1  1  0.00000000  0.00000000  0.49284000  1.0
  Co  Co2  1  0.50000000  0.50000000  0.69621600  1.0
  Cu  Cu3  1  0.50000000  0.50000000  0.28922700  1.0
  O  O4  1  0.00000000  0.50000000  0.59688600  1.0
  O  O5  1  0.50000000  0.00000000  0.59688600  1.0
  O  O6  1  0.00000000  0.50000000  0.28517800  1.0
  O  O7  1  0.50000000  0.00000000  0.28517800  1.0
  O  O8  1  0.50000000  0.50000000  0.91642000  1.0

Get direct link