ErScAlNi

High-Entropy Materials HEA

MP-ID: mp-3248524 · Space group: Cmc2_1 (#36)

Materials Project API

Basic Information

Formula

ErScAlNi

MP-ID

mp-3248524

Elements

Sites

Density

6.4161

g/cm³

Volume

154.19

Å³

Cell a

5.3184

Cell b

5.3184

Cell c

7.3890

α Angle

90.00

β Angle

90.00

γ Angle

47.54

Space Group

Cmc2_1

Point Group

mm2

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
18.23	4.8672	3.9	(1,1,0)
21.87	4.0646	14.8	(1,1,1)
22.66	3.9237	52.3	(1,0,0)
24.09	3.6945	44.6	(0,0,2)
30.37	2.9428	13.2	(1,1,2)
33.31	2.6898	100.0	(1,0,2)
34.67	2.5874	20.5	(2,1,0)
36.81	2.4420	81.8	(2,1,1)
38.97	2.3115	38.1	(2,2,1)
41.07	2.1977	14.3	(1,1,3)
42.15	2.1437	30.6	(1,-1,0)
43.38	2.0861	5.0	(1,0,3)
44.58	2.0323	10.0	(2,2,2)
47.98	1.8962	4.0	(2,0,1)
49.14	1.8542	13.4	(1,-1,2)
49.33	1.8473	12.5	(0,0,4)
51.21	1.7840	26.1	(2,1,3)
52.84	1.7327	5.8	(2,0,2)
52.89	1.7311	8.3	(2,2,3)
53.02	1.7271	1.6	(1,1,4)
53.13	1.7238	6.4	(3,2,1)
54.94	1.6713	15.5	(1,0,4)
58.22	1.5847	3.4	(3,3,1)
58.74	1.5718	22.6	(3,1,1)

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Energy Properties

Formation Energy/atom

-0.51125

eV/atom

Energy/atom

-16.52068

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.5207

eV/atom

Volume/atom

19.27

Å³

c/a Ratio

1.3893

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0307

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000200

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.250

Element Family

Lanthanide

Solute Fraction

0.750

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3863

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.5257

J/mol·K

Ω Parameter

0.7499

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.782%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2568

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.121

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvng

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248524

Reference Citation

The crystal structure and related material properties of ErScAlNi were obtained from the Materials Project database (MP-ID: mp-3248524, 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_ErScAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31838508
_cell_length_b   5.31838507
_cell_length_c   7.38903562
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   47.54087979
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErScAlNi
_chemical_formula_sum   'Er2 Sc2 Al2 Ni2'
_cell_volume   154.19203380
_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  0.05301511  0.05301511  0.25578407  1.0
  Er  Er1  1  0.94698489  0.94698489  0.75578407  1.0
  Sc  Sc2  1  0.34294399  0.34294399  0.05518584  1.0
  Sc  Sc3  1  0.65705601  0.65705601  0.55518484  1.0
  Al  Al4  1  0.65317567  0.65317567  0.94450330  1.0
  Al  Al5  1  0.34682433  0.34682433  0.44450430  1.0
  Ni  Ni6  1  0.77250573  0.77250573  0.24452779  1.0
  Ni  Ni7  1  0.22749427  0.22749427  0.74452779  1.0

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