NdTh3(GePd14)2

High-Entropy Materials HEA

MP-ID: mp-3292903 · Space group: P4mm (#99)

Materials Project API

Basic Information

Formula

NdTh3(GePd14)2

MP-ID

mp-3292903

Elements

Sites

Density

11.5488

g/cm³

Volume

570.16

Å³

Cell a

8.9624

Cell b

8.9624

Cell c

7.0983

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4mm

Point Group

4mm

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
9.87	8.9624	1.7	(1,0,0)
13.97	6.3374	2.2	(1,1,0)
15.93	5.5644	1.6	(1,0,1)
18.77	4.7274	3.3	(1,1,1)
19.81	4.4812	7.4	(2,0,0)
23.48	3.7893	2.4	(2,0,1)
27.02	3.2998	1.3	(1,0,2)
28.16	3.1687	5.9	(2,2,0)
31.57	2.8342	2.7	(3,1,0)
32.17	2.7822	2.4	(2,0,2)
33.73	2.6571	2.1	(2,1,2)
34.06	2.6321	62.7	(3,1,1)
38.07	2.3637	100.0	(2,2,2)
38.37	2.3460	58.2	(3,2,1)
39.39	2.2877	22.9	(1,0,3)
39.43	2.2856	81.8	(3,0,2)
40.25	2.2406	33.4	(4,0,0)
40.70	2.2166	20.5	(1,1,3)
42.30	2.1367	3.7	(4,0,1)
42.81	2.1125	17.0	(3,3,0)
43.24	2.0923	29.6	(2,0,3)
43.54	2.0784	25.7	(4,1,1)
44.46	2.0375	5.8	(2,1,3)
44.76	2.0247	3.7	(3,3,1)

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Energy Properties

Formation Energy/atom

-0.58788

eV/atom

Energy/atom

-27.66083

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.6608

eV/atom

Volume/atom

16.77

Å³

c/a Ratio

0.7920

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0048

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.824

Element Family

4d-TM

Solute Fraction

0.176

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6445

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.3582

J/mol·K

Ω Parameter

1.0692

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.462%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3030

smaller = more stable mixing

VEC

8.735

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.028

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4649

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjed

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292903

Reference Citation

The crystal structure and related material properties of NdTh3(GePd14)2 were obtained from the Materials Project database (MP-ID: mp-3292903, 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_NdTh3(GePd14)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.96238443
_cell_length_b   8.96238443
_cell_length_c   7.09824806
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdTh3(GePd14)2
_chemical_formula_sum   'Nd1 Th3 Ge2 Pd28'
_cell_volume   570.16205265
_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
  Nd  Nd0  1  0.00000000  0.50000000  0.06605944  1.0
  Th  Th1  1  0.50000000  0.00000000  0.93155197  1.0
  Th  Th2  1  0.00000000  0.00000000  0.49935093  1.0
  Th  Th3  1  0.50000000  0.50000000  0.49935093  1.0
  Ge  Ge4  1  0.50000000  0.00000000  0.44701969  1.0
  Ge  Ge5  1  0.00000000  0.50000000  0.55072933  1.0
  Pd  Pd6  1  0.33192511  0.83192511  0.62124361  1.0
  Pd  Pd7  1  0.33192511  0.16807489  0.62124361  1.0
  Pd  Pd8  1  0.66807489  0.83192511  0.62124361  1.0
  Pd  Pd9  1  0.66807489  0.16807489  0.62124361  1.0
  Pd  Pd10  1  0.16938286  0.66938286  0.38086166  1.0
  Pd  Pd11  1  0.16938286  0.33061714  0.38086166  1.0
  Pd  Pd12  1  0.83061714  0.66938286  0.38086166  1.0
  Pd  Pd13  1  0.83061714  0.33061714  0.38086166  1.0
  Pd  Pd14  1  0.50000000  0.76715962  0.25426725  1.0
  Pd  Pd15  1  0.50000000  0.23284038  0.25426725  1.0
  Pd  Pd16  1  0.26715962  0.00000000  0.25426725  1.0
  Pd  Pd17  1  0.73284038  0.00000000  0.25426725  1.0
  Pd  Pd18  1  0.00000000  0.73465367  0.74319728  1.0
  Pd  Pd19  1  0.00000000  0.26534633  0.74319728  1.0
  Pd  Pd20  1  0.23465367  0.50000000  0.74319728  1.0
  Pd  Pd21  1  0.76534633  0.50000000  0.74319728  1.0
  Pd  Pd22  1  0.50000000  0.34905424  0.85426380  1.0
  Pd  Pd23  1  0.50000000  0.65094576  0.85426380  1.0
  Pd  Pd24  1  0.84905424  0.00000000  0.85426380  1.0
  Pd  Pd25  1  0.15094576  0.00000000  0.85426380  1.0
  Pd  Pd26  1  0.00000000  0.15106042  0.14686585  1.0
  Pd  Pd27  1  0.00000000  0.84893958  0.14686585  1.0
  Pd  Pd28  1  0.65106042  0.50000000  0.14686585  1.0
  Pd  Pd29  1  0.34893958  0.50000000  0.14686585  1.0
  Pd  Pd30  1  0.25104153  0.75104153  0.00078398  1.0
  Pd  Pd31  1  0.25104153  0.24895847  0.00078398  1.0
  Pd  Pd32  1  0.74895847  0.75104153  0.00078398  1.0
  Pd  Pd33  1  0.74895847  0.24895847  0.00078398  1.0

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