NdTh(Be2Rh3)2

High-Entropy Materials HEA

MP-ID: mp-3252370 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

NdTh(Be2Rh3)2

MP-ID

mp-3252370

Elements

Sites

Density

9.7860

g/cm³

Volume

174.74

Å³

Cell a

6.4242

Cell b

6.4242

Cell c

6.4272

α Angle

129.66

β Angle

116.62

γ Angle

85.02

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
16.12	5.4975	6.3	(1,0,0)
16.12	5.4975	6.3	(0,1,-1)
18.74	4.7357	11.2	(1,1,-1)
18.75	4.7338	22.1	(0,1,0)
20.90	4.2501	3.4	(0,0,1)
20.92	4.2457	3.4	(1,-1,0)
26.40	3.3756	16.0	(1,-1,1)
28.21	3.1631	1.0	(1,1,0)
28.21	3.1631	1.0	(1,1,-2)
28.23	3.1613	2.0	(2,0,-1)
31.28	2.8599	1.3	(2,1,-1)
31.28	2.8599	1.3	(1,2,-2)
32.57	2.7496	49.7	(1,0,1)
32.57	2.7496	49.7	(0,1,-2)
32.58	2.7488	49.7	(2,0,0)
32.58	2.7488	49.7	(0,2,-2)
32.59	2.7472	99.1	(2,-1,0)
32.76	2.7338	5.2	(1,2,-1)
32.76	2.7338	5.2	(2,1,-2)
32.77	2.7327	5.9	(1,-1,-1)
36.71	2.4479	2.7	(0,1,1)
36.74	2.4462	2.7	(1,-2,0)
38.00	2.3679	100.0	(2,2,-2)
38.02	2.3669	98.8	(0,2,0)

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Energy Properties

Formation Energy/atom

-0.74292

eV/atom

Energy/atom

-22.83146

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.8315

eV/atom

Volume/atom

14.56

Å³

c/a Ratio

1.0005

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

0.5836

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.465%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4307

smaller = more stable mixing

VEC

5.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.871

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbfe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252370

Reference Citation

The crystal structure and related material properties of NdTh(Be2Rh3)2 were obtained from the Materials Project database (MP-ID: mp-3252370, 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(Be2Rh3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42415273
_cell_length_b   6.42415291
_cell_length_c   6.42717244
_cell_angle_alpha   129.66377783
_cell_angle_beta   116.61969498
_cell_angle_gamma   85.01708656
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdTh(Be2Rh3)2
_chemical_formula_sum   'Nd1 Th1 Be4 Rh6'
_cell_volume   174.73583646
_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  0.24993095  0.98877615  0.73870710  1.0
  Th  Th1  1  0.74993346  0.01607837  0.26601283  1.0
  Be  Be2  1  0.57860575  0.34435986  0.76571827  1.0
  Be  Be3  1  0.41216196  0.64630219  0.23422253  1.0
  Be  Be4  1  0.08792033  0.32206157  0.23422253  1.0
  Be  Be5  1  0.92135741  0.68711252  0.76571827  1.0
  Rh  Rh6  1  0.23455208  0.48679541  0.73394487  1.0
  Rh  Rh7  1  0.74714946  0.99939479  0.73394487  1.0
  Rh  Rh8  1  0.75295939  0.48678626  0.25223797  1.0
  Rh  Rh9  1  0.26545170  0.99927958  0.25223797  1.0
  Rh  Rh10  1  0.50772679  0.51139469  0.51912248  1.0
  Rh  Rh11  1  0.99224970  0.51165863  0.00390833  1.0

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