Er2Sc4AlNi2

High-Entropy Materials HEA

MP-ID: mp-3292240 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Er2Sc4AlNi2

MP-ID

mp-3292240

Elements

Sites

Density

5.7357

g/cm³

Volume

381.41

Å³

Cell a

7.9195

Cell b

7.9195

Cell c

7.9195

α Angle

111.95

β Angle

110.19

γ Angle

106.32

Space Group

Immm

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
13.50	6.5566	31.3	(0,1,-1)
13.67	6.4795	5.2	(0,1,0)
13.98	6.3364	45.6	(0,0,1)
18.69	4.7486	68.2	(1,1,-1)
19.59	4.5314	15.4	(1,-1,1)
20.04	4.4313	8.0	(1,-1,-1)
23.41	3.7999	4.9	(2,0,-1)
24.24	3.6714	9.3	(1,0,-2)
27.20	3.2783	33.6	(0,2,-2)
27.53	3.2398	44.0	(0,2,0)
28.17	3.1682	11.5	(0,0,2)
29.90	2.9886	7.5	(1,2,-2)
31.07	2.8788	34.0	(1,-2,2)
31.72	2.8209	28.1	(1,-2,-1)
31.86	2.8087	7.1	(1,-1,-2)
34.02	2.6355	40.1	(1,1,-3)
34.02	2.6355	40.1	(1,1,1)
36.06	2.4906	4.8	(0,3,-2)
36.06	2.4906	1.6	(3,0,-1)
36.26	2.4778	56.2	(0,3,-1)
36.69	2.4496	47.9	(1,-3,2)
37.25	2.4141	100.0	(0,1,-3)
37.56	2.3948	47.6	(1,0,-3)
37.89	2.3743	25.8	(2,2,-2)

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Energy Properties

Formation Energy/atom

-0.35836

eV/atom

Energy/atom

-16.37396

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.3740

eV/atom

Volume/atom

21.19

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

Sc · 0.444

Element Family

3d-TM

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2730

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5840

J/mol·K

Ω Parameter

0.6985

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.944%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2493

smaller = more stable mixing

VEC

6.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.672

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfieq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292240

Reference Citation

The crystal structure and related material properties of Er2Sc4AlNi2 were obtained from the Materials Project database (MP-ID: mp-3292240, 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_Er2Sc4AlNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.91952712
_cell_length_b   7.91952806
_cell_length_c   7.91952792
_cell_angle_alpha   111.95204316
_cell_angle_beta   110.19460247
_cell_angle_gamma   106.31749804
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2Sc4AlNi2
_chemical_formula_sum   'Er4 Sc8 Al2 Ni4'
_cell_volume   381.40510504
_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  0.18688480  0.20730817  0.39419198  1.0
  Er  Er1  1  0.81311520  0.20730817  0.02042337  1.0
  Er  Er2  1  0.18688480  0.79269183  0.97957663  1.0
  Er  Er3  1  0.81311520  0.79269183  0.60580802  1.0
  Sc  Sc4  1  0.03027468  0.72969411  0.30058057  1.0
  Sc  Sc5  1  0.96972532  0.27030589  0.69941943  1.0
  Sc  Sc6  1  0.57088846  0.27030589  0.30058057  1.0
  Sc  Sc7  1  0.42911154  0.72969411  0.69941943  1.0
  Sc  Sc8  1  0.67341396  0.86943951  0.19602555  1.0
  Sc  Sc9  1  0.32658604  0.52261159  0.19602555  1.0
  Sc  Sc10  1  0.32658604  0.13056049  0.80397445  1.0
  Sc  Sc11  1  0.67341396  0.47738841  0.80397445  1.0
  Al  Al12  1  0.00000000  0.50000000  0.50000000  1.0
  Al  Al13  1  0.50000000  0.00000000  0.50000000  1.0
  Ni  Ni14  1  0.64765406  0.50000000  0.14765406  1.0
  Ni  Ni15  1  0.35234594  0.50000000  0.85234594  1.0
  Ni  Ni16  1  0.86489968  0.86489968  0.00000000  1.0
  Ni  Ni17  1  0.13510032  0.13510032  1.00000000  1.0

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