Ba2AlFe3O8

High-Entropy Materials HEA

MP-ID: mp-1048153 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Ba2AlFe3O8

MP-ID

mp-1048153

Elements

Sites

Density

5.6939

g/cm³

Volume

174.16

Å³

Cell a

3.8034

Cell b

3.8034

Cell c

12.0390

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

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
7.34	12.0390	43.0	(0,0,1)
14.72	6.0195	5.6	(0,0,2)
22.15	4.0130	5.3	(0,0,3)
23.39	3.8034	3.4	(0,1,0)
23.39	3.8034	3.4	(1,0,0)
24.55	3.6267	10.7	(0,1,1)
24.55	3.6267	10.7	(1,0,1)
27.75	3.2154	10.2	(0,1,2)
27.75	3.2154	10.2	(1,0,2)
29.68	3.0097	6.3	(0,0,4)
32.43	2.7605	100.0	(0,1,3)
32.43	2.7605	100.0	(1,0,3)
33.31	2.6894	79.9	(1,1,0)
34.16	2.6247	13.1	(1,1,1)
36.60	2.4555	21.7	(1,1,2)
37.35	2.4078	19.6	(0,0,5)
40.37	2.2341	23.2	(1,1,3)
45.19	2.0065	19.2	(0,0,6)
45.22	2.0054	3.8	(1,1,4)
47.83	1.9017	30.2	(0,2,0)
47.83	1.9017	30.2	(2,0,0)
48.46	1.8784	1.1	(0,2,1)
48.46	1.8784	1.1	(2,0,1)
50.90	1.7939	5.6	(1,1,5)

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Energy Properties

Formation Energy/atom

-2.14787

eV/atom

Energy/atom

-7.33196

eV/atom

Energy above Hull

0.2810

eV/atom

Uncorrected Energy

-12.8511

eV/atom

Volume/atom

12.44

Å³

c/a Ratio

3.1653

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.1671

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.081350

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

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

8.6675

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.257%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0090

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.673

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachqol aaadupuo aaagjeht

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048153

Reference Citation

The crystal structure and related material properties of Ba2AlFe3O8 were obtained from the Materials Project database (MP-ID: mp-1048153, 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_Ba2AlFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.80341546
_cell_length_b   3.80341754
_cell_length_c   12.03897562
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AlFe3O8
_chemical_formula_sum   'Ba2 Al1 Fe3 O8'
_cell_volume   174.15554529
_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  0.50000000  0.17030219  1.0
  Ba  Ba1  1  0.50000000  0.50000000  0.82969781  1.0
  Al  Al2  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe3  1  0.00000000  -0.00000000  0.35237250  1.0
  Fe  Fe4  1  0.00000000  -0.00000000  -0.00000000  1.0
  Fe  Fe5  1  -0.00000000  0.00000000  0.64762750  1.0
  O  O6  1  0.00000000  0.50000000  0.39910595  1.0
  O  O7  1  0.50000000  -0.00000000  0.39910586  1.0
  O  O8  1  0.50000000  -0.00000000  -0.00000000  1.0
  O  O9  1  0.00000000  -0.00000000  0.19827558  1.0
  O  O10  1  -0.00000000  0.50000000  0.60089405  1.0
  O  O11  1  0.50000000  0.00000000  0.60089414  1.0
  O  O12  1  -0.00000000  0.00000000  0.80172442  1.0
  O  O13  1  0.00000000  0.50000000  -0.00000000  1.0

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