BaYCrCuO5

High-Entropy Materials HEA

MP-ID: mp-1042475 · Space group: P4mm (#99)

Materials Project API

Basic Information

Formula

BaYCrCuO5

MP-ID

mp-1042475

Elements

Sites

Density

5.8773

g/cm³

Volume

119.17

Å³

Cell a

3.9161

Cell b

3.9162

Cell c

7.7702

α Angle

90.00

β Angle

90.00

γ Angle

89.98

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
11.39	7.7702	9.2	(0,0,1)
22.71	3.9162	15.2	(0,1,0)
22.71	3.9161	15.2	(1,0,0)
22.89	3.8851	11.6	(0,0,2)
25.47	3.4972	3.1	(0,1,1)
25.47	3.4971	6.1	(1,0,1)
25.47	3.4971	3.1	(1,0,-1)
32.32	2.7697	84.5	(1,1,0)
32.34	2.7686	84.4	(1,-1,0)
32.46	2.7581	100.0	(0,1,2)
32.46	2.7581	100.0	(1,0,2)
32.46	2.7581	100.0	(1,0,-2)
32.46	2.7581	100.0	(0,1,-2)
34.37	2.6089	4.1	(1,1,1)
34.37	2.6089	4.1	(1,1,-1)
34.39	2.6080	4.1	(1,-1,-1)
34.39	2.6080	4.1	(1,-1,1)
34.63	2.5901	23.6	(0,0,3)
39.98	2.2553	13.8	(1,1,2)
39.98	2.2553	13.8	(1,1,-2)
39.99	2.2547	13.8	(1,-1,-2)
39.99	2.2546	13.8	(1,-1,2)
41.81	2.1604	2.7	(0,1,3)
41.81	2.1603	2.7	(1,0,3)

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Energy Properties

Formation Energy/atom

-2.60236

eV/atom

Energy/atom

-7.81571

eV/atom

Energy above Hull

0.0667

eV/atom

Uncorrected Energy

-7.2119

eV/atom

Volume/atom

13.24

Å³

c/a Ratio

1.9842

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9006

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.024340

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

6.8243

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.631%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0381

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.166

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8097

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaachidq aaadvsvc aaadyswf aaaeqfqj aaafbars

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042475

Reference Citation

The crystal structure and related material properties of BaYCrCuO5 were obtained from the Materials Project database (MP-ID: mp-1042475, 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_BaYCrCuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91612609
_cell_length_b   3.91618009
_cell_length_c   7.77018100
_cell_angle_alpha   89.99861184
_cell_angle_beta   89.99986759
_cell_angle_gamma   89.97609355
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYCrCuO5
_chemical_formula_sum   'Ba1 Y1 Cr1 Cu1 O5'
_cell_volume   119.16546671
_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  0.99999700  0.99999600  0.98528400  1.0
  Y  Y1  1  0.99999900  0.99999500  0.46263900  1.0
  Cr  Cr2  1  0.50000400  0.49999200  0.69957000  1.0
  Cu  Cu3  1  0.49998700  0.49997200  0.24800700  1.0
  O  O4  1  0.00000000  0.49998000  0.64543800  1.0
  O  O5  1  0.49999900  0.99998000  0.64543900  1.0
  O  O6  1  0.00001400  0.50000400  0.27870000  1.0
  O  O7  1  0.49999700  0.00008700  0.27869800  1.0
  O  O8  1  0.49999600  0.49998600  0.94414300  1.0

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