NdTh(AlRh)2

High-Entropy Materials HEA

MP-ID: mp-3294851 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

NdTh(AlRh)2

MP-ID

mp-3294851

Elements

Sites

Density

8.6312

g/cm³

Volume

244.74

Å³

Cell a

4.3738

Cell b

6.9436

Cell c

8.0587

α Angle

90.04

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

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
10.98	8.0587	4.0	(0,0,1)
12.75	6.9436	17.8	(0,1,0)
16.85	5.2622	21.8	(0,1,-1)
16.86	5.2584	8.3	(0,1,1)
22.06	4.0293	22.7	(0,0,2)
23.14	3.8441	36.8	(1,0,1)
25.55	3.4861	13.9	(0,1,-2)
25.57	3.4840	1.6	(0,1,2)
25.66	3.4718	5.4	(0,2,0)
26.50	3.3636	9.9	(1,1,-1)
26.51	3.3626	46.8	(1,1,1)
27.98	3.1893	15.1	(0,2,-1)
27.99	3.1876	9.3	(0,2,1)
30.16	2.9635	2.2	(1,0,2)
32.85	2.7261	53.3	(1,1,-2)
32.87	2.7251	54.0	(1,1,2)
32.94	2.7193	24.9	(1,2,0)
34.08	2.6311	12.0	(0,2,-2)
34.10	2.6292	12.9	(0,2,2)
34.81	2.5770	72.9	(1,2,-1)
34.83	2.5761	100.0	(1,2,1)
35.83	2.5059	30.2	(0,1,-3)
35.85	2.5047	22.9	(0,1,3)
39.36	2.2890	32.5	(1,0,3)

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Energy Properties

Formation Energy/atom

-0.92577

eV/atom

Energy/atom

-28.36409

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.3641

eV/atom

Volume/atom

20.39

Å³

c/a Ratio

1.8425

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

Al · 0.333

Element Family

PostTransition-Noble

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

0.8122

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.785%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4402

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.125

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmbb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294851

Reference Citation

The crystal structure and related material properties of NdTh(AlRh)2 were obtained from the Materials Project database (MP-ID: mp-3294851, 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…

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Raw CIF Data

# generated using pymatgen
data_NdTh(AlRh)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37378868
_cell_length_b   6.94356672
_cell_length_c   8.05866052
_cell_angle_alpha   90.04144954
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdTh(AlRh)2
_chemical_formula_sum   'Nd2 Th2 Al4 Rh4'
_cell_volume   244.73898625
_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
  Nd  Nd0  1  0.75000000  0.95759806  0.67842621  1.0
  Nd  Nd1  1  0.25000000  0.04240194  0.32157379  1.0
  Th  Th2  1  0.25000000  0.54303082  0.18170280  1.0
  Th  Th3  1  0.75000000  0.45696918  0.81829720  1.0
  Al  Al4  1  0.25000000  0.63282659  0.56100456  1.0
  Al  Al5  1  0.75000000  0.36717341  0.43899544  1.0
  Al  Al6  1  0.75000000  0.87678452  0.06060025  1.0
  Al  Al7  1  0.25000000  0.12321548  0.93939975  1.0
  Rh  Rh8  1  0.25000000  0.75140903  0.88816831  1.0
  Rh  Rh9  1  0.75000000  0.24859097  0.11183169  1.0
  Rh  Rh10  1  0.75000000  0.72958406  0.37643119  1.0
  Rh  Rh11  1  0.25000000  0.27041594  0.62356881  1.0

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