BaCuSbO5

High-Entropy Materials HEA

MP-ID: mp-1042217 · Space group: P4mm (#99)

Materials Project API

Basic Information

Formula

BaCuSbO5

MP-ID

mp-1042217

Elements

Sites

Density

5.0132

g/cm³

Volume

133.36

Å³

Cell a

3.7680

Cell b

3.7680

Cell c

9.3933

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
9.42	9.3933	37.9	(0,0,1)
18.89	4.6967	20.1	(0,0,2)
23.61	3.7680	6.9	(1,0,0)
25.47	3.4971	58.8	(1,0,1)
28.51	3.1311	22.9	(0,0,3)
30.41	2.9390	100.0	(1,0,2)
33.64	2.6644	34.1	(1,1,0)
35.01	2.5633	12.8	(1,1,1)
37.34	2.4082	2.5	(1,0,3)
38.33	2.3483	7.4	(0,0,4)
44.66	2.0292	23.3	(1,1,3)
45.51	1.9930	10.7	(1,0,4)
48.31	1.8840	25.8	(2,0,0)
48.45	1.8787	2.9	(0,0,5)
49.33	1.8472	2.6	(2,0,1)
51.90	1.7617	11.5	(1,1,4)
52.32	1.7486	4.5	(2,0,2)
54.45	1.6851	1.2	(2,1,0)
54.58	1.6813	17.1	(1,0,5)
55.39	1.6586	13.9	(2,1,1)
57.05	1.6143	12.4	(2,0,3)
58.16	1.5861	30.9	(2,1,2)
59.00	1.5656	1.6	(0,0,6)
60.28	1.5354	2.5	(1,1,5)

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Energy Properties

Formation Energy/atom

-1.67262

eV/atom

Energy/atom

-6.03350

eV/atom

Energy above Hull

0.3454

eV/atom

Uncorrected Energy

-5.6041

eV/atom

Volume/atom

16.67

Å³

c/a Ratio

2.4929

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0319

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000240

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0735

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9254

J/mol·K

Ω Parameter

4.5084

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.625%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9389

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.875

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7744

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaachhtq aaadtxwl aaaecrko aaaepwvw aaafbdoh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042217

Reference Citation

The crystal structure and related material properties of BaCuSbO5 were obtained from the Materials Project database (MP-ID: mp-1042217, 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_BaCuSbO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76798500
_cell_length_b   3.76798500
_cell_length_c   9.39331000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCuSbO5
_chemical_formula_sum   'Ba1 Cu1 Sb1 O5'
_cell_volume   133.36350034
_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  0.03197200  1.0
  Cu  Cu1  1  0.50000000  0.50000000  0.27750700  1.0
  Sb  Sb2  1  0.50000000  0.50000000  0.71186200  1.0
  O  O3  1  0.00000000  0.50000000  0.65582700  1.0
  O  O4  1  0.50000000  0.00000000  0.65582700  1.0
  O  O5  1  0.00000000  0.50000000  0.23636100  1.0
  O  O6  1  0.50000000  0.00000000  0.23636100  1.0
  O  O7  1  0.50000000  0.50000000  0.91758400  1.0

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