Er2Al9FeNi2

High-Entropy Materials HEA

MP-ID: mp-3292756 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Er2Al9FeNi2

MP-ID

mp-3292756

Elements

Sites

Density

5.7812

g/cm³

Volume

431.18

Å³

Cell a

7.3229

Cell b

7.3229

Cell c

9.1915

α Angle

90.00

β Angle

90.00

γ Angle

118.98

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
13.82	6.4061	14.4	(1,0,-1,0)
14.04	6.3090	19.0	(1,-1,0,0)
16.87	5.2556	26.7	(1,0,-1,1)
16.87	5.2556	26.7	(0,1,-1,1)
19.31	4.5958	8.2	(0,0,0,2)
23.83	3.7342	5.4	(1,0,-1,2)
23.83	3.7342	5.4	(0,1,-1,2)
23.96	3.7147	9.2	(1,-1,0,2)
25.85	3.4466	44.1	(1,1,-2,1)
26.20	3.4011	89.3	(2,-1,-1,1)
27.85	3.2030	1.4	(2,0,-2,0)
27.85	3.2030	1.4	(0,2,-2,0)
28.29	3.1545	16.2	(2,-2,0,0)
29.53	3.0246	9.5	(2,0,-2,1)
29.53	3.0246	9.5	(0,2,-2,1)
30.94	2.8904	33.4	(1,1,-2,2)
31.24	2.8634	63.7	(2,-1,-1,2)
32.39	2.7640	15.7	(1,0,-1,3)
34.12	2.6278	8.3	(2,0,-2,2)
34.49	2.6008	24.9	(2,-2,0,2)
36.96	2.4321	7.7	(2,1,-3,0)
36.96	2.4321	7.7	(1,2,-3,0)
37.64	2.3897	2.8	(3,-2,-1,0)
38.06	2.3644	49.8	(1,1,-2,3)

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Energy Properties

Formation Energy/atom

-0.55859

eV/atom

Energy/atom

-12.47406

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.4741

eV/atom

Volume/atom

15.40

Å³

c/a Ratio

1.2552

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6927

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.001610

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0285

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5511

J/mol·K

Ω Parameter

1.0360

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.281%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1893

smaller = more stable mixing

VEC

5.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.184

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7419

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiym

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292756

Reference Citation

The crystal structure and related material properties of Er2Al9FeNi2 were obtained from the Materials Project database (MP-ID: mp-3292756, 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_Er2Al9FeNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.32291709
_cell_length_b   7.32291598
_cell_length_c   9.19149484
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   118.97893305
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2Al9FeNi2
_chemical_formula_sum   'Er4 Al18 Fe2 Ni4'
_cell_volume   431.18341820
_cell_formula_units_Z   2
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
  Er  Er0  1  0.99195589  0.67308111  0.25000000  1.0
  Er  Er1  1  0.00804411  0.32691889  0.75000000  1.0
  Er  Er2  1  0.67308111  0.99195589  0.25000000  1.0
  Er  Er3  1  0.32691889  0.00804411  0.75000000  1.0
  Al  Al4  1  0.12292300  0.12292300  0.25000000  1.0
  Al  Al5  1  0.87707700  0.87707700  0.75000000  1.0
  Al  Al6  1  0.32918877  0.32918877  0.54237254  1.0
  Al  Al7  1  0.67081123  0.67081123  0.04237254  1.0
  Al  Al8  1  0.32918877  0.32918877  0.95762746  1.0
  Al  Al9  1  0.67081123  0.67081123  0.45762746  1.0
  Al  Al10  1  0.34095526  0.55307322  0.25000000  1.0
  Al  Al11  1  0.65904474  0.44692678  0.75000000  1.0
  Al  Al12  1  0.55307322  0.34095526  0.25000000  1.0
  Al  Al13  1  0.44692678  0.65904474  0.75000000  1.0
  Al  Al14  1  0.99734961  0.33195131  0.07220836  1.0
  Al  Al15  1  0.00265039  0.66804869  0.57220836  1.0
  Al  Al16  1  0.33195131  0.99734961  0.42779164  1.0
  Al  Al17  1  0.66804869  0.00265039  0.92779164  1.0
  Al  Al18  1  0.00265039  0.66804869  0.92779164  1.0
  Al  Al19  1  0.99734961  0.33195131  0.42779164  1.0
  Al  Al20  1  0.66804869  0.00265039  0.57220836  1.0
  Al  Al21  1  0.33195131  0.99734961  0.07220836  1.0
  Fe  Fe22  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe23  1  0.00000000  0.00000000  0.50000000  1.0
  Ni  Ni24  1  0.67133463  0.32866537  0.00000000  1.0
  Ni  Ni25  1  0.32866537  0.67133463  0.50000000  1.0
  Ni  Ni26  1  0.32866537  0.67133463  0.00000000  1.0
  Ni  Ni27  1  0.67133463  0.32866537  0.50000000  1.0

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