NdInPt

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-672307 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

NdInPt

MP-ID

mp-672307

Elements

Sites

Density

10.8854

g/cm³

Volume

207.83

Å³

Cell a

7.7611

Cell b

7.7611

Cell c

3.9842

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
22.31	3.9842	1.0	(0,0,0,1)
22.92	3.8805	17.9	(2,-1,-1,0)
26.00	3.4273	10.5	(1,0,-1,1)
26.52	3.3606	4.0	(2,0,-2,0)
32.20	2.7799	71.3	(2,-1,-1,1)
34.93	2.5688	100.0	(2,0,-2,1)
35.33	2.5404	33.5	(3,-1,-2,0)
40.25	2.2404	45.3	(3,0,-3,0)
42.19	2.1420	41.2	(3,-1,-2,1)
45.53	1.9921	24.8	(0,0,0,2)
46.50	1.9529	1.7	(3,0,-3,1)
46.82	1.9403	6.5	(4,-2,-2,0)
46.82	1.9403	3.2	(2,2,-4,0)
48.86	1.8642	2.7	(4,-3,-1,0)
48.86	1.8642	5.4	(4,-1,-3,0)
51.57	1.7722	4.4	(2,-1,-1,2)
52.46	1.7444	1.7	(4,-2,-2,1)
53.47	1.7137	1.2	(2,0,-2,2)
54.33	1.6885	10.4	(4,-1,-3,1)
54.62	1.6803	2.2	(4,0,-4,0)
58.92	1.5676	14.9	(3,-1,-2,2)
59.99	1.5420	1.7	(5,-2,-3,0)
62.38	1.4887	25.1	(3,0,-3,2)
63.42	1.4667	11.1	(5,-1,-4,0)

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Energy Properties

Formation Energy/atom

-0.94693

eV/atom

Energy/atom

-5.47974

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.5859

eV/atom

Volume/atom

23.09

Å³

c/a Ratio

0.5134

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Nd · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.2872

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.564%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4666

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.946

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Nd-rich Multi-Component

Matrix Element

Nd · 0.333

Related Tasks

Related computation task IDs (5)

aaadnenv aaadsxqt aaaemmid aaaetxuf aaafcdfy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672307

Reference Citation

The crystal structure and related material properties of NdInPt were obtained from the Materials Project database (MP-ID: mp-672307, 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_NdInPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.76106034
_cell_length_b   7.76106034
_cell_length_c   3.98423662
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000308
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdInPt
_chemical_formula_sum   'Nd3 In3 Pt3'
_cell_volume   207.83460535
_cell_formula_units_Z   3
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  0.58965598  0.50000000  1.0
  Nd  Nd1  1  0.58965598  0.00000000  0.50000000  1.0
  Nd  Nd2  1  0.41034402  0.41034402  0.50000000  1.0
  In  In3  1  -0.00000000  0.25406764  0.00000000  1.0
  In  In4  1  0.25406764  -0.00000000  0.00000000  1.0
  In  In5  1  0.74593236  0.74593236  -0.00000000  1.0
  Pt  Pt6  1  0.00000000  0.00000000  0.50000000  1.0
  Pt  Pt7  1  0.66666700  0.33333300  -0.00000000  1.0
  Pt  Pt8  1  0.33333300  0.66666700  -0.00000000  1.0

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