BaZn(CuO2)4

High-Entropy Materials HEA

MP-ID: mp-1046963 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

BaZn(CuO2)4

MP-ID

mp-1046963

Elements

Sites

Density

5.5587

g/cm³

Volume

174.73

Å³

Cell a

5.3097

Cell b

5.3097

Cell c

7.1566

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
12.37	7.1566	1.1	(0,0,0,1)
19.30	4.5983	5.0	(1,0,-1,0)
22.99	3.8686	5.3	(1,0,-1,1)
24.88	3.5783	3.3	(0,0,0,2)
31.68	2.8240	100.0	(1,0,-1,2)
33.76	2.6548	90.2	(2,-1,-1,0)
36.08	2.4891	9.9	(2,-1,-1,1)
37.71	2.3855	6.6	(0,0,0,3)
41.24	2.1890	1.2	(2,0,-2,1)
42.39	2.1321	1.7	(2,-1,-1,2)
46.98	1.9343	35.7	(2,0,-2,2)
51.05	1.7892	9.4	(0,0,0,4)
51.50	1.7744	1.1	(1,1,-2,3)
51.50	1.7744	2.1	(2,-1,-1,3)
54.32	1.6889	1.1	(3,-1,-2,1)
59.09	1.5634	22.8	(3,-1,-2,2)
59.09	1.5634	11.4	(3,-2,-1,2)
60.39	1.5328	16.6	(3,0,-3,0)
60.39	1.5328	8.3	(3,-3,0,0)
62.61	1.4837	33.1	(2,-1,-1,4)
71.01	1.3274	3.2	(2,2,-4,0)
71.01	1.3274	6.4	(4,-2,-2,0)
73.43	1.2895	2.7	(3,0,-3,3)
73.43	1.2895	1.3	(3,-3,0,3)

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Energy Properties

Formation Energy/atom

-1.16706

eV/atom

Energy/atom

-5.39272

eV/atom

Energy above Hull

0.1761

eV/atom

Uncorrected Energy

-5.0002

eV/atom

Volume/atom

12.48

Å³

c/a Ratio

1.3478

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.3868

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002210

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

9.6717

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.383%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8991

smaller = more stable mixing

VEC

6.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.490

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachout aaaduqpg aaaeaksw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046963

Reference Citation

The crystal structure and related material properties of BaZn(CuO2)4 were obtained from the Materials Project database (MP-ID: mp-1046963, 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_BaZn(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.30967127
_cell_length_b   5.30967127
_cell_length_c   7.15659400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999096
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZn(CuO2)4
_chemical_formula_sum   'Ba1 Zn1 Cu4 O8'
_cell_volume   174.73194858
_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  0.00000000  1.0
  Zn  Zn1  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu2  1  0.33333300  0.66666700  0.73733200  1.0
  Cu  Cu3  1  0.66666700  0.33333300  0.73733200  1.0
  Cu  Cu4  1  0.33333300  0.66666700  0.26266800  1.0
  Cu  Cu5  1  0.66666700  0.33333300  0.26266800  1.0
  O  O6  1  0.31189800  0.31189800  0.67916800  1.0
  O  O7  1  0.68810200  0.00000000  0.67916800  1.0
  O  O8  1  0.00000000  0.68810200  0.67916800  1.0
  O  O9  1  0.68810200  0.68810200  0.32083200  1.0
  O  O10  1  0.00000000  0.31189800  0.32083200  1.0
  O  O11  1  0.31189800  0.00000000  0.32083200  1.0
  O  O12  1  0.33333300  0.66666700  0.00000000  1.0
  O  O13  1  0.66666700  0.33333300  0.00000000  1.0

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