ErTm(NiIr)2

High-Entropy Materials HEA

MP-ID: mp-3252988 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

ErTm(NiIr)2

MP-ID

mp-3252988

Elements

Sites

Density

14.4867

g/cm³

Volume

96.06

Å³

Cell a

5.3442

Cell b

5.1381

Cell c

5.1381

α Angle

57.83

β Angle

58.66

γ Angle

58.66

Space Group

Imm2

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
20.66	4.2988	6.8	(1,1,1)
21.70	4.0957	5.9	(0,0,1)
21.70	4.0957	5.9	(0,1,0)
24.61	3.6178	15.8	(0,1,1)
34.97	2.5655	42.6	(1,2,1)
36.16	2.4841	29.6	(0,1,-1)
40.30	2.2379	100.0	(2,2,1)
41.06	2.1984	17.9	(1,2,2)
41.62	2.1697	21.4	(0,1,2)
41.62	2.1697	21.4	(0,2,1)
42.01	2.1508	7.5	(1,0,2)
42.01	2.1508	22.6	(1,1,-1)
42.04	2.1494	28.3	(2,2,2)
44.23	2.0478	13.7	(0,0,2)
44.23	2.0478	13.7	(0,2,0)
50.14	1.8194	2.1	(2,2,0)
50.45	1.8089	1.0	(0,2,2)
54.48	1.6844	2.1	(2,0,-1)
56.63	1.6254	2.8	(2,1,3)
56.63	1.6254	2.8	(2,-1,1)
60.89	1.5214	8.7	(3,3,2)
61.95	1.4980	12.9	(2,3,3)
64.27	1.4494	1.8	(1,0,3)
64.27	1.4494	1.8	(1,1,-2)

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Energy Properties

Formation Energy/atom

-0.75807

eV/atom

Energy/atom

-33.71284

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.7128

eV/atom

Volume/atom

16.01

Å³

c/a Ratio

0.9614

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Ni · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

3.7828

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.015%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3998

smaller = more stable mixing

VEC

10.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.115

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdccy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252988

Reference Citation

The crystal structure and related material properties of ErTm(NiIr)2 were obtained from the Materials Project database (MP-ID: mp-3252988, 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_ErTm(NiIr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34421342
_cell_length_b   5.13804768
_cell_length_c   5.13804863
_cell_angle_alpha   57.82513348
_cell_angle_beta   58.66354891
_cell_angle_gamma   58.66354477
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErTm(NiIr)2
_chemical_formula_sum   'Er1 Tm1 Ni2 Ir2'
_cell_volume   96.05751136
_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
  Er  Er0  1  0.00330555  0.99669445  0.99669445  1.0
  Tm  Tm1  1  0.74648973  0.75351227  0.75351227  1.0
  Ni  Ni2  1  0.37512357  0.87479706  0.37495580  1.0
  Ni  Ni3  1  0.37512357  0.37495580  0.87479706  1.0
  Ir  Ir4  1  0.37508754  0.37502171  0.37502171  1.0
  Ir  Ir5  1  0.87487105  0.37502171  0.37502171  1.0

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