NdTh(NiPt)5

High-Entropy Materials HEA

MP-ID: mp-3294821 · Space group: Pmmm (#47)

Materials Project API

Basic Information

Formula

NdTh(NiPt)5

MP-ID

mp-3294821

Elements

Sites

Density

14.1336

g/cm³

Volume

193.29

Å³

Cell a

4.0552

Cell b

5.3503

Cell c

8.9087

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmm

Point Group

mmm

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
16.57	5.3503	10.1	(0,1,0)
19.93	4.4543	10.2	(0,0,2)
21.92	4.0552	20.6	(1,0,0)
24.11	3.6908	5.7	(1,0,1)
26.03	3.4233	5.3	(0,1,2)
29.40	3.0381	62.1	(1,1,1)
29.79	2.9987	73.6	(1,0,2)
30.09	2.9696	2.6	(0,0,3)
34.28	2.6158	1.2	(1,1,2)
34.54	2.5965	11.7	(0,1,3)
37.54	2.3959	9.8	(1,0,3)
39.29	2.2934	100.0	(0,2,2)
40.39	2.2330	73.8	(1,2,0)
40.50	2.2272	40.7	(0,0,4)
41.29	2.1866	82.2	(1,1,3)
41.70	2.1660	8.0	(1,2,1)
44.04	2.0561	3.0	(0,1,4)
44.69	2.0276	58.3	(2,0,0)
45.43	1.9962	46.7	(1,2,2)
46.52	1.9521	23.4	(1,0,4)
47.98	1.8960	1.5	(2,1,0)
49.39	1.8454	1.9	(2,0,2)
52.45	1.7446	1.8	(2,1,2)
53.54	1.7116	1.8	(0,2,4)

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Energy Properties

Formation Energy/atom

-0.68397

eV/atom

Energy/atom

-35.70400

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.7040

eV/atom

Volume/atom

16.11

Å³

c/a Ratio

2.1969

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7568

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.014260

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.417

Element Family

3d-TM

Solute Fraction

0.583

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1437

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5088

J/mol·K

Ω Parameter

1.0946

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.448%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3687

smaller = more stable mixing

VEC

8.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.112

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8250

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflzx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294821

Reference Citation

The crystal structure and related material properties of NdTh(NiPt)5 were obtained from the Materials Project database (MP-ID: mp-3294821, 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(NiPt)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05520701
_cell_length_b   5.35032466
_cell_length_c   8.90867834
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdTh(NiPt)5
_chemical_formula_sum   'Nd1 Th1 Ni5 Pt5'
_cell_volume   193.28869015
_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  0.50000000  1.0
  Th  Th1  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni2  1  0.00000000  0.00000000  0.32934973  1.0
  Ni  Ni3  1  0.00000000  0.50000000  0.85110003  1.0
  Ni  Ni4  1  0.00000000  0.50000000  0.14889997  1.0
  Ni  Ni5  1  0.00000000  0.00000000  0.67065027  1.0
  Ni  Ni6  1  0.50000000  0.50000000  0.00000000  1.0
  Pt  Pt7  1  0.50000000  0.00000000  0.50000000  1.0
  Pt  Pt8  1  0.50000000  0.25053293  0.23864483  1.0
  Pt  Pt9  1  0.50000000  0.74946707  0.76135517  1.0
  Pt  Pt10  1  0.50000000  0.74946707  0.23864483  1.0
  Pt  Pt11  1  0.50000000  0.25053293  0.76135517  1.0

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