Ba2Dy(CuO2)4

High-Entropy Materials HEA

MP-ID: mp-6691 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Ba2Dy(CuO2)4

MP-ID

mp-6691

Elements

Sites

Density

6.5367

g/cm³

Volume

208.14

Å³

Cell a

13.8789

Cell b

13.8789

Cell c

3.8863

α Angle

90.00

β Angle

90.00

γ Angle

163.86

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
6.43	13.7414	66.1	(1,-1,0)
19.38	4.5805	7.8	(3,-3,0)
22.88	3.8863	1.6	(0,0,1)
23.05	3.8589	15.0	(1,0,0)
23.79	3.7396	20.9	(1,-1,1)
25.94	3.4353	6.0	(4,-4,0)
26.35	3.3826	13.7	(2,-2,1)
30.16	2.9634	42.4	(3,-3,1)
32.37	2.7660	96.0	(4,-3,0)
32.58	2.7483	1.2	(5,-5,0)
32.70	2.7383	100.0	(1,0,1)
34.02	2.6356	9.3	(2,-1,1)
34.86	2.5739	64.6	(4,-4,1)
36.51	2.4608	3.6	(3,-2,1)
37.41	2.4037	12.3	(5,-4,0)
39.34	2.2902	4.3	(6,-6,0)
40.01	2.2535	18.5	(4,-3,1)
44.31	2.0443	10.1	(5,-4,1)
46.00	1.9731	2.1	(6,-6,1)
46.25	1.9631	19.8	(7,-7,0)
46.61	1.9488	31.3	(1,1,0)
46.75	1.9431	31.0	(0,0,2)
47.10	1.9295	1.2	(2,0,0)
47.24	1.9240	1.2	(1,-1,2)

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Energy Properties

Formation Energy/atom

-2.06018

eV/atom

Energy/atom

-6.35597

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-5.9896

eV/atom

Volume/atom

13.88

Å³

c/a Ratio

0.2800

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4523

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.790%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0101

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8201

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmzqh aaadsrav aaadxove aaaerhau aaafwyna

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6691

Reference Citation

The crystal structure and related material properties of Ba2Dy(CuO2)4 were obtained from the Materials Project database (MP-ID: mp-6691, 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_Ba2Dy(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.87885898
_cell_length_b   13.87885898
_cell_length_c   3.88624600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   163.85660266
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Dy(CuO2)4
_chemical_formula_sum   'Ba2 Dy1 Cu4 O8'
_cell_volume   208.13670533
_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  0.63564400  0.36435600  0.50000000  1.0
  Ba  Ba1  1  0.36435600  0.63564400  0.50000000  1.0
  Dy  Dy2  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu3  1  0.06124300  0.93875700  0.00000000  1.0
  Cu  Cu4  1  0.93875700  0.06124300  0.00000000  1.0
  Cu  Cu5  1  0.21262900  0.78737100  0.00000000  1.0
  Cu  Cu6  1  0.78737100  0.21262900  0.00000000  1.0
  O  O7  1  0.71846200  0.28153800  0.00000000  1.0
  O  O8  1  0.28153800  0.71846200  0.00000000  1.0
  O  O9  1  0.55187100  0.44812900  0.00000000  1.0
  O  O10  1  0.44812900  0.55187100  0.00000000  1.0
  O  O11  1  0.05203500  0.94796500  0.50000000  1.0
  O  O12  1  0.94796500  0.05203500  0.50000000  1.0
  O  O13  1  0.14532600  0.85467400  0.00000000  1.0
  O  O14  1  0.85467400  0.14532600  0.00000000  1.0

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