Tb(Nd2Ir)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3295719 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Tb(Nd2Ir)2

MP-ID

mp-3295719

Elements

Sites

Density

9.4042

g/cm³

Volume

395.64

Å³

Cell a

6.6773

Cell b

7.2386

Cell c

8.8893

α Angle

96.02

β Angle

112.06

γ Angle

90.00

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

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
10.81	8.1855	22.9	(0,0,1)
14.33	6.1828	22.4	(1,0,-1)
18.52	4.7908	2.5	(1,1,-1)
19.33	4.5924	95.5	(1,-1,-1)
21.71	4.0928	15.4	(0,0,2)
23.47	3.7912	11.3	(1,1,-2)
23.47	3.7912	11.3	(1,-1,1)
25.91	3.4388	4.4	(0,2,-1)
28.17	3.1679	37.0	(1,2,-1)
28.21	3.1631	7.4	(0,2,1)
28.88	3.0914	6.8	(2,0,-2)
29.26	3.0523	17.7	(1,-2,-1)
29.50	3.0283	61.5	(2,1,-1)
30.41	2.9398	100.0	(1,0,-3)
30.99	2.8853	31.4	(2,1,-2)
30.99	2.8853	31.4	(2,-1,0)
31.20	2.8672	48.6	(0,2,-2)
31.22	2.8653	25.1	(1,2,-2)
31.22	2.8653	25.1	(1,-2,1)
31.69	2.8236	18.1	(1,1,-3)
31.69	2.8236	18.1	(1,-1,2)
32.00	2.7971	79.4	(2,-1,-2)
32.82	2.7285	34.0	(0,0,3)
34.10	2.6293	72.7	(1,-1,-3)

Get direct link

Energy Properties

Formation Energy/atom

-0.62665

eV/atom

Energy/atom

-36.85768

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.8577

eV/atom

Volume/atom

28.26

Å³

c/a Ratio

1.3313

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Nd · 0.571

Element Family

Lanthanide

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.5057

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.679%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4827

smaller = more stable mixing

VEC

5.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.596

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.536

Family

Nd-rich Multi-Component

Matrix Element

Nd · 0.571

Related Tasks

Related computation task IDs (1)

aaahfnil

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295719

Reference Citation

The crystal structure and related material properties of Tb(Nd2Ir)2 were obtained from the Materials Project database (MP-ID: mp-3295719, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Tb(Nd2Ir)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67732376
_cell_length_b   7.23862277
_cell_length_c   8.88925272
_cell_angle_alpha   96.02269695
_cell_angle_beta   112.06042488
_cell_angle_gamma   89.99999949
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb(Nd2Ir)2
_chemical_formula_sum   'Tb2 Nd8 Ir4'
_cell_volume   395.64261791
_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
  Tb  Tb0  1  0.43789797  0.75000000  0.00000000  1.0
  Tb  Tb1  1  0.56210203  0.25000000  1.00000000  1.0
  Nd  Nd2  1  0.97748474  0.91949794  0.18241852  1.0
  Nd  Nd3  1  0.79506621  0.58050206  0.81758148  1.0
  Nd  Nd4  1  0.02251526  0.08050206  0.81758148  1.0
  Nd  Nd5  1  0.20493379  0.41949794  0.18241852  1.0
  Nd  Nd6  1  0.64785521  0.81385980  0.43204186  1.0
  Nd  Nd7  1  0.21581335  0.68614020  0.56795814  1.0
  Nd  Nd8  1  0.35214479  0.18614020  0.56795814  1.0
  Nd  Nd9  1  0.78418665  0.31385980  0.43204186  1.0
  Ir  Ir10  1  0.81392263  0.57048006  0.21257698  1.0
  Ir  Ir11  1  0.60134565  0.92951994  0.78742302  1.0
  Ir  Ir12  1  0.18607737  0.42951994  0.78742302  1.0
  Ir  Ir13  1  0.39865435  0.07048006  0.21257698  1.0

Get direct link