Tb2Nd8(IrPt)3

High-Entropy Materials HEA

MP-ID: mp-3293055 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

Tb2Nd8(IrPt)3

MP-ID

mp-3293055

Elements

Sites

Density

10.5930

g/cm³

Volume

825.71

Å³

Cell a

11.2893

Cell b

11.2834

Cell c

6.4822

α Angle

90.00

β Angle

90.15

γ Angle

90.00

Space Group

Point Group

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
11.09	7.9807	2.8	(1,1,0)
15.70	5.6446	11.1	(2,0,0)
15.71	5.6417	11.0	(0,2,0)
22.28	3.9903	19.1	(2,2,0)
22.30	3.9873	24.0	(2,1,-1)
22.31	3.9843	22.8	(1,2,-1)
22.34	3.9799	23.1	(1,2,1)
22.35	3.9784	22.1	(2,1,1)
24.94	3.5698	2.1	(3,1,0)
24.95	3.5683	2.1	(1,3,0)
27.52	3.2411	7.9	(0,0,2)
28.52	3.1302	35.5	(3,1,-1)
28.54	3.1271	34.0	(1,3,-1)
28.56	3.1249	30.2	(1,3,1)
28.58	3.1238	28.8	(3,1,1)
28.64	3.1174	3.2	(1,0,-2)
28.66	3.1151	7.6	(0,1,2)
28.68	3.1131	4.4	(1,0,2)
31.71	2.8214	35.7	(3,2,-1)
31.73	2.8202	36.1	(2,3,-1)
31.77	2.8170	40.5	(2,3,1)
31.77	2.8167	40.7	(3,2,1)
31.80	2.8138	12.9	(2,0,-2)
31.84	2.8103	25.3	(0,2,2)

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Energy Properties

Formation Energy/atom

-0.91392

eV/atom

Energy/atom

-38.99755

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.9976

eV/atom

Volume/atom

25.80

Å³

c/a Ratio

0.5742

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0206

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 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

1.2342

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2615

J/mol·K

Ω Parameter

0.4247

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.422%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5371

smaller = more stable mixing

VEC

6.188

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-42.240

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8903

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjjz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293055

Reference Citation

The crystal structure and related material properties of Tb2Nd8(IrPt)3 were obtained from the Materials Project database (MP-ID: mp-3293055, 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_Tb2Nd8(IrPt)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.28928311
_cell_length_b   11.28344452
_cell_length_c   6.48216897
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.14733946
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Nd8(IrPt)3
_chemical_formula_sum   'Tb4 Nd16 Ir6 Pt6'
_cell_volume   825.70891497
_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  0.00013336  0.99915562  0.49987412  1.0
  Tb  Tb1  1  0.00013336  0.00084438  0.99987412  1.0
  Tb  Tb2  1  0.49714398  0.49874058  0.00011175  1.0
  Tb  Tb3  1  0.49714398  0.50125942  0.50011175  1.0
  Nd  Nd4  1  0.29378384  0.09091396  0.37687007  1.0
  Nd  Nd5  1  0.29378384  0.90908604  0.87687007  1.0
  Nd  Nd6  1  0.70549312  0.08750440  0.87590165  1.0
  Nd  Nd7  1  0.70549312  0.91249560  0.37590165  1.0
  Nd  Nd8  1  0.58404434  0.79040716  0.87699604  1.0
  Nd  Nd9  1  0.58404434  0.20959284  0.37699604  1.0
  Nd  Nd10  1  0.40973193  0.79172709  0.38214447  1.0
  Nd  Nd11  1  0.40973193  0.20827291  0.88214447  1.0
  Nd  Nd12  1  0.21115198  0.41337154  0.61836722  1.0
  Nd  Nd13  1  0.21115198  0.58662846  0.11836722  1.0
  Nd  Nd14  1  0.79365984  0.41180889  0.12224254  1.0
  Nd  Nd15  1  0.79365984  0.58819111  0.62224254  1.0
  Nd  Nd16  1  0.91359200  0.70640770  0.12351439  1.0
  Nd  Nd17  1  0.91359200  0.29359230  0.62351439  1.0
  Nd  Nd18  1  0.09219011  0.70529981  0.62370589  1.0
  Nd  Nd19  1  0.09219011  0.29470019  0.12370589  1.0
  Ir  Ir20  1  0.35119229  0.35006644  0.25034725  1.0
  Ir  Ir21  1  0.35119229  0.64993356  0.75034725  1.0
  Ir  Ir22  1  0.50025798  0.99943868  0.11810281  1.0
  Ir  Ir23  1  0.50025798  0.00056132  0.61810281  1.0
  Ir  Ir24  1  0.99895943  0.50024003  0.88208995  1.0
  Ir  Ir25  1  0.99895943  0.49975997  0.38208995  1.0
  Pt  Pt26  1  0.85089118  0.14835994  0.25024864  1.0
  Pt  Pt27  1  0.85089118  0.85164006  0.75024864  1.0
  Pt  Pt28  1  0.14798022  0.14863782  0.74967174  1.0
  Pt  Pt29  1  0.14798022  0.85136218  0.24967174  1.0
  Pt  Pt30  1  0.64979442  0.35118902  0.74981047  1.0
  Pt  Pt31  1  0.64979442  0.64881098  0.24981047  1.0

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