Al2FePt

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1095825 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Al2FePt

MP-ID

mp-1095825

Elements

Sites

Density

0.7512

g/cm³

Volume

673.99

Å³

Cell a

9.8794

Cell b

9.8794

Cell c

9.8794

α Angle

121.96

β Angle

119.45

γ Angle

88.80

Space Group

Immm

Point Group

mmm

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
10.87	8.1391	100.0	(1,0,0)
11.16	7.9303	16.3	(0,1,0)
12.54	7.0586	36.7	(1,1,-1)
12.82	6.9070	12.2	(0,0,1)
17.81	4.9806	16.6	(1,-1,1)
17.97	4.9367	11.6	(1,1,0)
18.51	4.7928	5.9	(1,-1,-1)
20.88	4.2549	22.8	(2,1,-1)
21.03	4.2242	4.1	(1,2,-1)
21.06	4.2178	8.1	(1,0,1)
21.52	4.1300	16.9	(0,1,1)
21.84	4.0696	20.4	(2,0,0)
22.42	3.9651	7.7	(0,2,0)
25.23	3.5293	7.1	(2,2,-2)
25.80	3.4535	5.5	(0,0,2)
27.60	3.2322	11.4	(2,-1,1)
27.69	3.2216	4.2	(2,1,0)
28.04	3.1819	8.9	(1,2,0)
28.40	3.1428	4.0	(2,2,-1)
28.45	3.1375	2.0	(1,-1,2)
28.64	3.1164	1.7	(1,-2,-1)
28.78	3.1021	8.4	(1,1,1)
29.36	3.0425	1.6	(1,-1,-2)
31.06	2.8796	8.3	(3,1,-1)

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Energy Properties

Formation Energy/atom

1.86465

eV/atom

Energy/atom

-3.64343

eV/atom

Energy above Hull

2.5767

eV/atom

Uncorrected Energy

-3.6434

eV/atom

Volume/atom

168.50

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.8287

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004200

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.4225

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.065%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2735

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.250

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.434

Family

Al-based Alloy

Matrix Element

Al · 0.500

Related Tasks

Related computation task IDs (1)

aaaedntj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1095825

Reference Citation

The crystal structure and related material properties of Al2FePt were obtained from the Materials Project database (MP-ID: mp-1095825, 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_Al2FePt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.87937928
_cell_length_b   9.87937928
_cell_length_c   9.87937928
_cell_angle_alpha   121.95773175
_cell_angle_beta   119.45075811
_cell_angle_gamma   88.79848454
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2FePt
_chemical_formula_sum   'Al2 Fe1 Pt1'
_cell_volume   673.99379780
_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
  Al  Al0  1  0.00000000  0.25598400  0.25598400  1.0
  Al  Al1  1  0.00000000  0.74401600  0.74401600  1.0
  Fe  Fe2  1  0.00000000  0.00000000  0.00000000  1.0
  Pt  Pt3  1  0.00000000  0.50000000  0.50000000  1.0

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