TbEr(NiIr)2

High-Entropy Materials HEA

MP-ID: mp-3247482 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

TbEr(NiIr)2

MP-ID

mp-3247482

Elements

Sites

Density

14.0886

g/cm³

Volume

97.59

Å³

Cell a

5.1647

Cell b

5.3625

Cell c

5.1647

α Angle

58.72

β Angle

57.96

γ Angle

58.72

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
20.58	4.3160	8.0	(0,1,0)
21.55	4.1229	9.0	(1,0,0)
21.55	4.1229	9.0	(0,0,1)
24.48	3.6363	21.5	(1,0,1)
34.78	2.5792	13.7	(1,-1,0)
34.78	2.5792	27.4	(2,1,1)
34.78	2.5792	13.7	(1,1,2)
35.89	2.5024	39.3	(1,0,-1)
40.12	2.2477	100.0	(1,2,0)
40.12	2.2477	33.3	(1,2,2)
40.85	2.2090	11.7	(1,-1,1)
40.85	2.2090	11.7	(2,1,2)
41.39	2.1817	28.6	(2,0,1)
41.39	2.1817	28.6	(1,0,2)
41.72	2.1649	19.9	(1,-1,-1)
41.72	2.1649	19.9	(1,1,-1)
41.86	2.1580	38.6	(0,2,0)
43.92	2.0614	18.8	(2,0,0)
43.92	2.0614	18.8	(0,0,2)
49.85	1.8294	3.2	(2,2,0)
50.18	1.8181	1.6	(2,0,2)
54.20	1.6923	1.0	(1,-2,0)
54.20	1.6923	3.1	(3,2,2)
56.29	1.6343	3.9	(1,-2,-1)

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Energy Properties

Formation Energy/atom

-0.73071

eV/atom

Energy/atom

-33.03638

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.0364

eV/atom

Volume/atom

16.27

Å³

c/a Ratio

1.0000

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

3.7258

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.015%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4355

smaller = more stable mixing

VEC

9.833

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)

aaahctze

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247482

Reference Citation

The crystal structure and related material properties of TbEr(NiIr)2 were obtained from the Materials Project database (MP-ID: mp-3247482, 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_TbEr(NiIr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16465917
_cell_length_b   5.36250183
_cell_length_c   5.16465805
_cell_angle_alpha   58.72451265
_cell_angle_beta   57.96297270
_cell_angle_gamma   58.72452072
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbEr(NiIr)2
_chemical_formula_sum   'Tb1 Er1 Ni2 Ir2'
_cell_volume   97.59193826
_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
  Tb  Tb0  1  0.74682001  0.75317999  0.74682001  1.0
  Er  Er1  1  0.50368405  0.49631595  0.50368405  1.0
  Ni  Ni2  1  0.62486897  0.12538951  0.12435101  1.0
  Ni  Ni3  1  0.12435101  0.12538951  0.62486897  1.0
  Ir  Ir4  1  0.12513798  0.62451103  0.12513798  1.0
  Ir  Ir5  1  0.12513798  0.12521301  0.12513798  1.0

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