BaYCuAgO5

High-Entropy Materials HEA

MP-ID: mp-1042153 · Space group: P4mm (#99)

Materials Project API

Basic Information

Formula

BaYCuAgO5

MP-ID

mp-1042153

Elements

Sites

Density

6.2418

g/cm³

Volume

127.07

Å³

Cell a

3.9824

Cell b

3.9824

Cell c

8.0124

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
22.19	4.0062	1.8	(0,0,2)
24.97	3.5662	9.6	(1,0,1)
31.68	2.8244	100.0	(1,0,2)
31.78	2.8160	44.9	(1,1,0)
33.55	2.6708	6.8	(0,0,3)
33.74	2.6567	2.4	(1,1,1)
39.10	2.3038	4.0	(1,1,2)
40.68	2.2182	2.3	(1,0,3)
45.27	2.0031	7.4	(0,0,4)
45.56	1.9912	29.9	(2,0,0)
46.88	1.9378	6.0	(1,1,3)
51.04	1.7895	1.4	(1,0,4)
52.65	1.7385	2.6	(2,1,1)
56.37	1.6323	18.4	(1,1,4)
56.55	1.6274	37.2	(2,1,2)
57.51	1.6025	1.2	(0,0,5)
57.75	1.5964	5.0	(2,0,3)
62.47	1.4866	3.5	(1,0,5)
62.70	1.4817	1.1	(2,1,3)
66.17	1.4122	9.2	(2,0,4)
66.40	1.4080	8.9	(2,2,0)
67.22	1.3928	1.3	(1,1,5)
70.79	1.3310	1.1	(2,1,4)
75.02	1.2661	3.6	(1,0,6)

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Energy Properties

Formation Energy/atom

-2.04885

eV/atom

Energy/atom

-6.50552

eV/atom

Energy above Hull

0.1109

eV/atom

Uncorrected Energy

-6.1239

eV/atom

Volume/atom

14.12

Å³

c/a Ratio

2.0120

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2095

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001650

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

2.4013

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.597%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0159

smaller = more stable mixing

VEC

5.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.840

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8097

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaachhrj aaadcbmz aaadvtgj aaaeqcix aaafbagt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042153

Reference Citation

The crystal structure and related material properties of BaYCuAgO5 were obtained from the Materials Project database (MP-ID: mp-1042153, 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_BaYCuAgO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98234900
_cell_length_b   3.98234900
_cell_length_c   8.01243800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYCuAgO5
_chemical_formula_sum   'Ba1 Y1 Cu1 Ag1 O5'
_cell_volume   127.07008399
_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  0.99863600  1.0
  Y  Y1  1  0.50000000  0.50000000  0.45658000  1.0
  Cu  Cu2  1  0.00000000  0.00000000  0.23821000  1.0
  Ag  Ag3  1  0.00000000  0.00000000  0.69583900  1.0
  O  O4  1  0.50000000  0.00000000  0.62654000  1.0
  O  O5  1  0.00000000  0.50000000  0.62654000  1.0
  O  O6  1  0.50000000  0.00000000  0.27965400  1.0
  O  O7  1  0.00000000  0.50000000  0.27965400  1.0
  O  O8  1  0.00000000  0.00000000  0.98630000  1.0

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