BaMnAlCuO5

High-Entropy Materials HEA

MP-ID: mp-1042474 · Space group: P4mm (#99)

Materials Project API

Basic Information

Formula

BaMnAlCuO5

MP-ID

mp-1042474

Elements

Sites

Density

5.3522

g/cm³

Volume

112.56

Å³

Cell a

3.7113

Cell b

3.7113

Cell c

8.1719

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
10.83	8.1719	15.5	(0,0,1)
21.75	4.0859	2.6	(0,0,2)
26.38	3.3791	40.8	(1,0,1)
32.59	2.7472	100.0	(1,0,2)
32.88	2.7240	24.9	(0,0,3)
34.17	2.6243	38.9	(1,1,0)
35.94	2.4986	19.8	(1,1,1)
40.87	2.2081	5.2	(1,1,2)
41.10	2.1960	8.8	(1,0,3)
44.34	2.0430	4.9	(0,0,4)
48.15	1.8899	12.4	(1,1,3)
49.09	1.8557	31.7	(2,0,0)
50.43	1.8096	1.9	(2,0,1)
51.03	1.7897	4.6	(1,0,4)
54.30	1.6896	1.0	(2,0,2)
56.29	1.6344	1.3	(0,0,5)
56.58	1.6265	10.1	(2,1,1)
57.14	1.6121	16.5	(1,1,4)
60.18	1.5377	33.0	(2,1,2)
60.36	1.5336	14.7	(2,0,3)
62.05	1.4958	11.1	(1,0,5)
65.90	1.4174	4.0	(2,1,3)
67.52	1.3873	3.1	(1,1,5)
68.28	1.3736	5.6	(2,0,4)

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Energy Properties

Formation Energy/atom

-2.08144

eV/atom

Energy/atom

-6.93317

eV/atom

Energy above Hull

0.3981

eV/atom

Uncorrected Energy

-6.3662

eV/atom

Volume/atom

12.51

Å³

c/a Ratio

2.2019

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0334

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.035830

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

7.7463

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.504%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0010

smaller = more stable mixing

VEC

4.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.790

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8097

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaachido aaadvqez aaadxrxl aaaeqfhf aaafbeun

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042474

Reference Citation

The crystal structure and related material properties of BaMnAlCuO5 were obtained from the Materials Project database (MP-ID: mp-1042474, 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_BaMnAlCuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71129200
_cell_length_b   3.71129200
_cell_length_c   8.17187100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMnAlCuO5
_chemical_formula_sum   'Ba1 Mn1 Al1 Cu1 O5'
_cell_volume   112.55680406
_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  0.00723100  1.0
  Mn  Mn1  1  0.00000000  0.00000000  0.68247200  1.0
  Al  Al2  1  0.50000000  0.50000000  0.46225100  1.0
  Cu  Cu3  1  0.00000000  0.00000000  0.27073200  1.0
  O  O4  1  0.50000000  0.00000000  0.60791600  1.0
  O  O5  1  0.00000000  0.50000000  0.60791600  1.0
  O  O6  1  0.50000000  0.00000000  0.30925600  1.0
  O  O7  1  0.00000000  0.50000000  0.30925600  1.0
  O  O8  1  0.00000000  0.00000000  0.93085700  1.0

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