BaAl9FePt

High-Entropy Materials HEA

MP-ID: mp-3293934 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

BaAl9FePt

MP-ID

mp-3293934

Elements

Sites

Density

4.6604

g/cm³

Volume

224.86

Å³

Cell a

8.0242

Cell b

8.0242

Cell c

4.0326

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
12.74	6.9491	38.8	(1,0,-1,0)
22.04	4.0326	25.6	(0,0,0,1)
22.16	4.0121	100.0	(2,-1,-1,0)
25.54	3.4879	15.2	(1,0,-1,1)
25.64	3.4746	6.7	(2,0,-2,0)
31.45	2.8442	96.2	(2,-1,-1,1)
34.06	2.6323	21.9	(2,0,-2,1)
34.14	2.6265	12.0	(3,-1,-2,0)
38.88	2.3164	15.2	(3,0,-3,0)
41.01	2.2009	19.1	(3,-1,-2,1)
44.96	2.0163	17.1	(0,0,0,2)
45.14	2.0086	49.0	(3,0,-3,1)
45.20	2.0060	31.1	(4,-2,-2,0)
46.92	1.9364	3.3	(1,0,-1,2)
47.16	1.9273	4.2	(4,-1,-3,0)
50.67	1.8016	21.9	(2,-1,-1,2)
50.84	1.7961	11.4	(2,-4,2,1)
50.84	1.7961	22.9	(4,-2,-2,1)
52.47	1.7439	2.1	(2,0,-2,2)
52.63	1.7389	3.7	(4,-1,-3,1)
52.69	1.7373	1.7	(4,-4,0,0)
57.63	1.5994	5.6	(3,-1,-2,2)
57.79	1.5955	2.2	(4,0,-4,1)
57.84	1.5942	2.2	(5,-2,-3,0)

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Energy Properties

Formation Energy/atom

-0.44364

eV/atom

Energy/atom

-13.19277

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.1928

eV/atom

Volume/atom

18.74

Å³

c/a Ratio

0.5026

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 · 0.750

Element Family

PostTransition-Noble

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8370

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.9587

J/mol·K

Ω Parameter

0.5436

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.235%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2906

smaller = more stable mixing

VEC

3.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.139

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6038

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkru

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293934

Reference Citation

The crystal structure and related material properties of BaAl9FePt were obtained from the Materials Project database (MP-ID: mp-3293934, 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_BaAl9FePt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.02416628
_cell_length_b   8.02416663
_cell_length_c   4.03259772
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000256
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAl9FePt
_chemical_formula_sum   'Ba1 Al9 Fe1 Pt1'
_cell_volume   224.86164269
_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
  Al  Al1  1  0.49387858  0.98775816  0.00000000  1.0
  Al  Al2  1  0.49387858  0.50612142  0.00000000  1.0
  Al  Al3  1  0.01224184  0.50612142  0.00000000  1.0
  Al  Al4  1  0.21942911  0.43885721  0.50000000  1.0
  Al  Al5  1  0.78989647  0.21010353  0.50000000  1.0
  Al  Al6  1  0.42020507  0.21010353  0.50000000  1.0
  Al  Al7  1  0.56114279  0.78057089  0.50000000  1.0
  Al  Al8  1  0.21942911  0.78057089  0.50000000  1.0
  Al  Al9  1  0.78989647  0.57979493  0.50000000  1.0
  Fe  Fe10  1  0.33333300  0.66666700  0.00000000  1.0
  Pt  Pt11  1  0.66666700  0.33333300  0.00000000  1.0

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