BaYMnCuO5

High-Entropy Materials HEA

MP-ID: mp-1042473 · Space group: P4mm (#99)

Materials Project API

Basic Information

Formula

BaYMnCuO5

MP-ID

mp-1042473

Elements

Sites

Density

5.9239

g/cm³

Volume

238.10

Å³

Cell a

5.5149

Cell b

5.5149

Cell c

8.7441

α Angle

71.68

β Angle

71.68

γ Angle

90.25

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
11.30	7.8288	12.7	(0,0,1)
22.72	3.9144	11.1	(0,0,2)
22.75	3.9081	14.2	(1,-1,0)
22.85	3.8911	14.1	(1,1,1)
25.47	3.4966	3.0	(1,-1,1)
25.47	3.4966	3.0	(1,-1,-1)
25.56	3.4851	2.9	(1,1,2)
25.57	3.4838	2.9	(1,1,0)
32.37	2.7657	100.0	(1,-1,2)
32.37	2.7657	100.0	(1,-1,-2)
32.44	2.7603	99.2	(1,1,3)
32.45	2.7590	99.1	(1,1,-1)
32.47	2.7574	83.7	(0,2,1)
32.47	2.7574	83.7	(2,0,1)
34.37	2.6096	23.2	(0,0,3)
34.48	2.6011	4.4	(0,2,2)
34.48	2.6011	4.4	(2,0,2)
34.49	2.6006	4.4	(0,2,0)
34.49	2.6005	4.4	(2,0,0)
39.99	2.2546	12.6	(0,2,3)
39.99	2.2546	12.6	(2,0,3)
40.00	2.2539	12.6	(0,2,-1)
40.00	2.2539	12.6	(2,0,-1)
41.61	2.1702	3.6	(1,-1,3)

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Energy Properties

Formation Energy/atom

-2.53137

eV/atom

Energy/atom

-7.69016

eV/atom

Energy above Hull

0.0576

eV/atom

Uncorrected Energy

-7.1232

eV/atom

Volume/atom

13.23

Å³

c/a Ratio

1.5855

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.7503

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.032550

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

3.8710

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.647%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0490

smaller = more stable mixing

VEC

4.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.850

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8097

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaachidk aaacvkij aaadvtox aaaeqeze aaafbcjo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042473

Reference Citation

The crystal structure and related material properties of BaYMnCuO5 were obtained from the Materials Project database (MP-ID: mp-1042473, 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…

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Raw CIF Data

# generated using pymatgen
data_BaYMnCuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51489304
_cell_length_b   5.51491566
_cell_length_c   8.74408517
_cell_angle_alpha   71.68294136
_cell_angle_beta   71.68275051
_cell_angle_gamma   90.24902407
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYMnCuO5
_chemical_formula_sum   'Ba2 Y2 Mn2 Cu2 O10'
_cell_volume   238.10283174
_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  0.00512700  0.00514700  0.98967800  1.0
  Ba  Ba1  1  0.50514400  0.50513000  0.98968100  1.0
  Y  Y2  1  0.27036000  0.27036500  0.45935700  1.0
  Y  Y3  1  0.77036400  0.77035100  0.45935700  1.0
  Mn  Mn4  1  0.15040500  0.65042100  0.69898300  1.0
  Mn  Mn5  1  0.64996600  0.14997200  0.69981500  1.0
  Cu  Cu6  1  0.37957200  0.87958300  0.24073000  1.0
  Cu  Cu7  1  0.87670400  0.37669900  0.24654600  1.0
  O  O8  1  0.02470700  0.52470900  0.95111800  1.0
  O  O9  1  0.52382200  0.02381900  0.95296700  1.0
  O  O10  1  0.42791500  0.92791500  0.64333700  1.0
  O  O11  1  0.92872000  0.42871600  0.64338500  1.0
  O  O12  1  0.92979900  0.92838000  0.64160200  1.0
  O  O13  1  0.42838000  0.42980200  0.64160200  1.0
  O  O14  1  0.10891900  0.60891500  0.27999400  1.0
  O  O15  1  0.61097100  0.11096500  0.28001600  1.0
  O  O16  1  0.10958000  0.11162400  0.27883400  1.0
  O  O17  1  0.61162700  0.60957900  0.27883400  1.0

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