PmNd(SiPt)2

High-Entropy Materials HEA

MP-ID: mp-3247658 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

PmNd(SiPt)2

MP-ID

mp-3247658

Elements

Sites

Density

9.5490

g/cm³

Volume

127.92

Å³

Cell a

5.9543

Cell b

5.9543

Cell c

5.9543

α Angle

139.01

β Angle

105.54

γ Angle

88.70

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
20.86	4.2578	6.6	(1,1,-1)
24.67	3.6089	16.5	(0,0,1)
24.67	3.6089	16.5	(1,-1,0)
24.71	3.6026	16.0	(1,-1,1)
32.52	2.7530	33.3	(1,1,-2)
32.52	2.7530	100.0	(2,0,-1)
32.56	2.7502	66.9	(0,2,-2)
42.46	2.1289	25.3	(2,2,-2)
43.40	2.0848	23.7	(1,-1,-1)
43.48	2.0812	23.6	(1,-1,2)
43.48	2.0812	23.6	(2,-2,1)
48.63	1.8724	1.4	(2,0,-2)
48.70	1.8698	1.4	(0,2,-3)
48.70	1.8698	1.4	(1,-3,2)
49.72	1.8336	2.6	(2,2,-3)
49.72	1.8336	7.8	(3,1,-2)
49.75	1.8328	2.6	(1,3,-3)
49.75	1.8328	2.6	(3,1,-1)
50.58	1.8044	2.4	(0,0,2)
50.58	1.8044	2.4	(2,-2,0)
50.68	1.8013	2.5	(2,-2,2)
55.29	1.6614	7.5	(1,1,-3)
55.29	1.6614	15.1	(1,1,1)
55.29	1.6614	7.5	(1,-3,1)

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Energy Properties

Formation Energy/atom

-1.21553

eV/atom

Energy/atom

-31.12913

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.1291

eV/atom

Volume/atom

21.32

Å³

c/a Ratio

1.0000

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

Si · 0.333

Element Family

Metalloid-Nonmetal

Solute Fraction

0.667

Interstitial Fraction

0.333

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

0.6460

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.273%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4762

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.880

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcufy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247658

Reference Citation

The crystal structure and related material properties of PmNd(SiPt)2 were obtained from the Materials Project database (MP-ID: mp-3247658, 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_PmNd(SiPt)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95430554
_cell_length_b   5.95430557
_cell_length_c   5.95430654
_cell_angle_alpha   139.00888999
_cell_angle_beta   105.53717435
_cell_angle_gamma   88.70071307
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PmNd(SiPt)2
_chemical_formula_sum   'Pm1 Nd1 Si2 Pt2'
_cell_volume   127.91556843
_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
  Pm  Pm0  1  0.00035698  0.00000000  0.00035698  1.0
  Nd  Nd1  1  0.50021310  0.50000000  0.00021310  1.0
  Si  Si2  1  0.91805906  0.25135790  0.66670116  1.0
  Si  Si3  1  0.41534227  0.74864110  0.66670016  1.0
  Pt  Pt4  1  0.58363419  0.25062190  0.33301329  1.0
  Pt  Pt5  1  0.08239140  0.74937710  0.33301329  1.0

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