Er4ScIr3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294394 · Space group: P4/ncc (#130)

Materials Project API

Basic Information

Formula

Er4ScIr3

MP-ID

mp-3294394

Elements

Sites

Density

12.2293

g/cm³

Volume

700.99

Å³

Cell a

10.6312

Cell b

10.6312

Cell c

6.2022

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/ncc

Point Group

4/mmm

Crystal System

Tetragonal

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
11.77	7.5174	39.1	(1,1,0)
23.58	3.7733	35.4	(2,1,1)
26.51	3.3619	16.2	(3,1,0)
28.79	3.1011	11.3	(0,0,2)
30.02	2.9770	13.3	(1,0,2)
30.24	2.9556	91.5	(3,1,1)
31.20	2.8668	3.4	(1,1,2)
33.45	2.6786	7.7	(2,0,2)
33.66	2.6630	91.4	(3,2,1)
34.53	2.5974	100.0	(2,1,2)
35.84	2.5058	4.2	(3,3,0)
37.79	2.3809	99.8	(4,1,1)
37.85	2.3772	80.2	(4,2,0)
38.58	2.3337	40.2	(3,0,2)
39.54	2.2794	29.7	(3,1,2)
40.64	2.2198	27.2	(4,2,1)
42.30	2.1368	27.2	(3,2,2)
43.40	2.0850	19.4	(5,1,0)
44.92	2.0181	18.5	(4,0,2)
45.08	2.0113	3.7	(4,3,1)
45.76	1.9826	1.3	(4,1,2)
46.60	1.9490	11.8	(3,3,2)
47.99	1.8959	48.6	(2,1,3)
48.39	1.8812	36.4	(5,2,1)

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Energy Properties

Formation Energy/atom

-0.97751

eV/atom

Energy/atom

-38.99980

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.9998

eV/atom

Volume/atom

21.91

Å³

c/a Ratio

0.5834

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0026

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

Er · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9743

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1005

J/mol·K

Ω Parameter

1.6055

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.399%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4547

smaller = more stable mixing

VEC

9.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.872

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.530

Family

Er-rich Multi-Component

Matrix Element

Er · 0.500

Related Tasks

Related computation task IDs (1)

aaahfljm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294394

Reference Citation

The crystal structure and related material properties of Er4ScIr3 were obtained from the Materials Project database (MP-ID: mp-3294394, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Er4ScIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.63122273
_cell_length_b   10.63122273
_cell_length_c   6.20220554
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er4ScIr3
_chemical_formula_sum   'Er16 Sc4 Ir12'
_cell_volume   700.99123557
_cell_formula_units_Z   4
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  0.28797441  0.08576946  0.37842801  1.0
  Er  Er1  1  0.28797441  0.91423054  0.87842801  1.0
  Er  Er2  1  0.71202559  0.08576946  0.87842801  1.0
  Er  Er3  1  0.71202559  0.91423054  0.37842801  1.0
  Er  Er4  1  0.58576946  0.78797441  0.87842801  1.0
  Er  Er5  1  0.58576946  0.21202559  0.37842801  1.0
  Er  Er6  1  0.41423054  0.78797441  0.37842801  1.0
  Er  Er7  1  0.41423054  0.21202559  0.87842801  1.0
  Er  Er8  1  0.21202559  0.41423054  0.62157199  1.0
  Er  Er9  1  0.21202559  0.58576946  0.12157199  1.0
  Er  Er10  1  0.78797441  0.41423054  0.12157199  1.0
  Er  Er11  1  0.78797441  0.58576946  0.62157199  1.0
  Er  Er12  1  0.91423054  0.71202559  0.12157199  1.0
  Er  Er13  1  0.91423054  0.28797441  0.62157199  1.0
  Er  Er14  1  0.08576946  0.71202559  0.62157199  1.0
  Er  Er15  1  0.08576946  0.28797441  0.12157199  1.0
  Sc  Sc16  1  0.00000000  0.00000000  0.50000000  1.0
  Sc  Sc17  1  0.00000000  0.00000000  0.00000000  1.0
  Sc  Sc18  1  0.50000000  0.50000000  0.00000000  1.0
  Sc  Sc19  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir20  1  0.85074606  0.14925394  0.25000000  1.0
  Ir  Ir21  1  0.85074606  0.85074606  0.75000000  1.0
  Ir  Ir22  1  0.14925394  0.14925394  0.75000000  1.0
  Ir  Ir23  1  0.14925394  0.85074606  0.25000000  1.0
  Ir  Ir24  1  0.64925394  0.35074606  0.75000000  1.0
  Ir  Ir25  1  0.64925394  0.64925394  0.25000000  1.0
  Ir  Ir26  1  0.35074606  0.35074606  0.25000000  1.0
  Ir  Ir27  1  0.35074606  0.64925394  0.75000000  1.0
  Ir  Ir28  1  0.50000000  0.00000000  0.12520564  1.0
  Ir  Ir29  1  0.50000000  0.00000000  0.62520564  1.0
  Ir  Ir30  1  0.00000000  0.50000000  0.87479436  1.0
  Ir  Ir31  1  0.00000000  0.50000000  0.37479436  1.0

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