BaAlCuAgO5

High-Entropy Materials HEA

MP-ID: mp-1042181 · Space group: P4mm (#99)

Materials Project API

Basic Information

Formula

BaAlCuAgO5

MP-ID

mp-1042181

Elements

Sites

Density

5.8438

g/cm³

Volume

118.13

Å³

Cell a

3.7685

Cell b

3.7685

Cell c

8.3179

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
10.64	8.3179	5.4	(0,0,1)
21.36	4.1590	4.2	(0,0,2)
23.61	3.7685	2.1	(1,0,0)
25.96	3.4327	35.2	(1,0,1)
32.05	2.7926	100.0	(1,0,2)
32.29	2.7726	18.7	(0,0,3)
33.63	2.6648	40.6	(1,1,0)
35.37	2.5377	13.8	(1,1,1)
40.19	2.2437	2.3	(1,1,2)
40.39	2.2333	1.8	(1,0,3)
43.52	2.0795	6.5	(0,0,4)
47.31	1.9213	15.0	(1,1,3)
48.30	1.8843	29.2	(2,0,0)
50.10	1.8207	4.6	(1,0,4)
53.38	1.7163	1.3	(2,0,2)
55.64	1.6518	8.8	(2,1,1)
56.10	1.6394	20.0	(1,1,4)
59.15	1.5620	33.5	(2,1,2)
59.30	1.5584	11.5	(2,0,3)
60.87	1.5219	8.5	(1,0,5)
66.23	1.4112	2.9	(1,1,5)
67.02	1.3963	7.1	(2,0,4)
70.70	1.3324	8.5	(2,2,0)
72.14	1.3093	3.1	(2,1,4)

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Energy Properties

Formation Energy/atom

-1.58310

eV/atom

Energy/atom

-5.73271

eV/atom

Energy above Hull

0.4637

eV/atom

Uncorrected Energy

-5.3510

eV/atom

Volume/atom

13.13

Å³

c/a Ratio

2.2072

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

10.6380

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.708%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9643

smaller = more stable mixing

VEC

5.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.543

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8097

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaachhsi aaadvqlf aaadxozj aaaepxpn aaafbbvx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042181

Reference Citation

The crystal structure and related material properties of BaAlCuAgO5 were obtained from the Materials Project database (MP-ID: mp-1042181, 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_BaAlCuAgO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76853300
_cell_length_b   3.76853300
_cell_length_c   8.31789700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlCuAgO5
_chemical_formula_sum   'Ba1 Al1 Cu1 Ag1 O5'
_cell_volume   118.12945042
_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  0.00706000  1.0
  Al  Al1  1  0.00000000  0.00000000  0.45859700  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.25140700  1.0
  Ag  Ag3  1  0.50000000  0.50000000  0.69415600  1.0
  O  O4  1  0.00000000  0.50000000  0.59084100  1.0
  O  O5  1  0.50000000  0.00000000  0.59084100  1.0
  O  O6  1  0.00000000  0.50000000  0.30753000  1.0
  O  O7  1  0.50000000  0.00000000  0.30753000  1.0
  O  O8  1  0.50000000  0.50000000  0.98001400  1.0

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