BaAlVCuO5

High-Entropy Materials HEA

MP-ID: mp-1042520 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

BaAlVCuO5

MP-ID

mp-1042520

Elements

Sites

Density

5.2332

g/cm³

Volume

113.85

Å³

Cell a

3.6926

Cell b

3.8171

Cell c

8.0773

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

Point Group

mm2

Crystal System

Orthorhombic

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
10.95	8.0773	48.4	(0,0,1)
22.01	4.0387	7.1	(0,0,2)
25.82	3.4511	46.4	(0,1,1)
26.54	3.3583	43.1	(1,0,1)
32.27	2.7741	100.0	(0,1,2)
32.87	2.7252	95.6	(1,0,2)
33.28	2.6924	37.7	(0,0,3)
33.77	2.6540	79.0	(1,1,0)
35.61	2.5214	39.9	(1,1,1)
40.68	2.2179	10.5	(1,1,2)
41.02	2.2002	16.9	(0,1,3)
41.51	2.1755	16.4	(1,0,3)
44.89	2.0193	9.8	(0,0,4)
47.65	1.9085	35.0	(0,2,0)
48.14	1.8901	30.1	(1,1,3)
49.05	1.8574	2.9	(0,2,1)
49.36	1.8463	31.2	(2,0,0)
50.72	1.7999	2.7	(2,0,1)
51.18	1.7849	5.4	(0,1,4)
51.59	1.7717	5.4	(1,0,4)
53.07	1.7256	1.4	(0,2,2)
54.66	1.6791	1.3	(2,0,2)
55.37	1.6593	11.3	(1,2,1)
56.53	1.6280	10.7	(2,1,1)

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Energy Properties

Formation Energy/atom

-2.20679

eV/atom

Energy/atom

-7.04984

eV/atom

Energy above Hull

0.5310

eV/atom

Uncorrected Energy

-6.4793

eV/atom

Volume/atom

12.65

Å³

c/a Ratio

2.1875

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.7992

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015800

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

11.6773

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.527%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9922

smaller = more stable mixing

VEC

4.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.593

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8097

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaachiff aaadvwnw aaadypvr aaaepucr aaafbakk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042520

Reference Citation

The crystal structure and related material properties of BaAlVCuO5 were obtained from the Materials Project database (MP-ID: mp-1042520, 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_BaAlVCuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.69254600
_cell_length_b   3.81708500
_cell_length_c   8.07729500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlVCuO5
_chemical_formula_sum   'Ba1 Al1 V1 Cu1 O5'
_cell_volume   113.84755021
_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  0.50000000  0.00000000  0.96952800  1.0
  Al  Al1  1  0.50000000  0.00000000  0.53479900  1.0
  V  V2  1  0.00000000  0.50000000  0.31204400  1.0
  Cu  Cu3  1  0.00000000  0.50000000  0.71457600  1.0
  O  O4  1  0.00000000  0.00000000  0.39560900  1.0
  O  O5  1  0.50000000  0.50000000  0.39664600  1.0
  O  O6  1  0.00000000  0.00000000  0.70337800  1.0
  O  O7  1  0.50000000  0.50000000  0.70228600  1.0
  O  O8  1  0.00000000  0.50000000  0.08321900  1.0

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