BaAl3Zn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201807 · Space group: I4mm (#107)

Materials Project API

Basic Information

Formula

BaAl3Zn

MP-ID

mp-3201807

Elements

Sites

Density

4.1385

g/cm³

Volume

113.82

Å³

Cell a

6.5549

Cell b

6.5549

Cell c

6.5549

α Angle

140.32

β Angle

140.32

γ Angle

57.36

Space Group

I4mm

Point Group

4mm

Crystal System

Tetragonal

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
15.41	5.7506	41.3	(1,1,-1)
21.41	4.1494	9.2	(0,1,0)
21.41	4.1494	27.5	(1,0,-1)
28.37	3.1459	67.4	(0,0,1)
30.79	2.9042	33.3	(1,2,-1)
30.79	2.9042	100.0	(2,1,-1)
31.10	2.8753	6.7	(2,2,-2)
32.44	2.7599	30.5	(1,1,0)
32.44	2.7599	91.4	(2,0,-1)
40.55	2.2245	33.2	(1,-1,-1)
40.55	2.2245	33.2	(1,-1,1)
43.63	2.0747	6.5	(0,2,0)
43.63	2.0747	6.5	(2,0,0)
44.33	2.0433	14.9	(2,3,-2)
44.33	2.0433	44.8	(3,2,-2)
46.31	1.9605	1.2	(0,1,1)
46.31	1.9605	8.6	(2,-1,0)
47.43	1.9169	1.0	(3,3,-3)
51.77	1.7660	22.6	(2,1,0)
51.77	1.7660	37.7	(3,0,-2)
51.97	1.7594	1.6	(1,3,-1)
51.97	1.7594	4.7	(3,1,-1)
56.19	1.6369	8.7	(3,3,-2)
56.19	1.6369	8.7	(4,2,-3)

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Energy Properties

Formation Energy/atom

-0.26303

eV/atom

Energy/atom

-11.38433

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.3843

eV/atom

Volume/atom

22.76

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Al · 0.600

Element Family

PostTransition-Noble

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

14.7911

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.218%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2924

smaller = more stable mixing

VEC

4.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.480

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.699

Family

Al-based Alloy

Matrix Element

Al · 0.600

Related Tasks

Related computation task IDs (1)

aaahaekl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201807

Reference Citation

The crystal structure and related material properties of BaAl3Zn were obtained from the Materials Project database (MP-ID: mp-3201807, 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_BaAl3Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55485631
_cell_length_b   6.55485686
_cell_length_c   6.55485609
_cell_angle_alpha   140.32347692
_cell_angle_beta   140.32348147
_cell_angle_gamma   57.36246594
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAl3Zn
_chemical_formula_sum   'Ba1 Al3 Zn1'
_cell_volume   113.82466148
_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  0.00588258  0.00588258  0.00000000  1.0
  Al  Al1  1  0.38956736  0.38956736  0.00000000  1.0
  Al  Al2  1  0.25217823  0.75217823  0.50000000  1.0
  Al  Al3  1  0.75217823  0.25217823  0.50000000  1.0
  Zn  Zn4  1  0.62419359  0.62419359  1.00000000  1.0

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