NdCoSiPd

High-Entropy Materials HEA

MP-ID: mp-3253304 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

NdCoSiPd

MP-ID

mp-3253304

Elements

Sites

Density

7.9579

g/cm³

Volume

140.93

Å³

Cell a

9.3145

Cell b

9.3145

Cell c

3.9596

α Angle

90.00

β Angle

90.00

γ Angle

155.78

Space Group

Cmcm

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
9.71	9.1073	11.7	(1,-1,0)
19.49	4.5537	4.6	(2,-2,0)
24.51	3.6313	11.8	(1,-1,1)
27.14	3.2861	16.5	(1,-2,0)
27.14	3.2861	16.5	(2,-1,0)
29.42	3.0358	26.6	(3,-3,0)
29.90	2.9880	1.2	(2,-2,1)
32.57	2.7496	29.0	(1,0,1)
33.63	2.6647	21.9	(2,-3,0)
33.63	2.6647	21.9	(3,-2,0)
35.50	2.5287	100.0	(1,-2,1)
35.50	2.5287	100.0	(2,-1,1)
37.32	2.4092	74.7	(3,-3,1)
39.58	2.2768	1.5	(4,-4,0)
41.70	2.1659	4.1	(3,-4,0)
41.70	2.1659	4.1	(4,-3,0)
45.83	1.9798	40.3	(0,0,2)
45.98	1.9738	17.7	(4,-4,1)
46.47	1.9540	38.7	(1,1,0)
50.80	1.7971	17.0	(4,-5,0)
50.80	1.7971	17.0	(5,-4,0)
53.24	1.7207	3.1	(2,0,1)
54.08	1.6958	9.9	(2,-1,2)
55.41	1.6583	8.7	(3,-3,2)

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Energy Properties

Formation Energy/atom

-0.78601

eV/atom

Energy/atom

-19.38263

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.3826

eV/atom

Volume/atom

17.62

Å³

c/a Ratio

0.4251

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Nd · 0.250

Element Family

Lanthanide

Solute Fraction

0.750

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3863

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.5257

J/mol·K

Ω Parameter

0.4316

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.711%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3906

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-43.930

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdcpc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3253304

Reference Citation

The crystal structure and related material properties of NdCoSiPd were obtained from the Materials Project database (MP-ID: mp-3253304, 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_NdCoSiPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.31454361
_cell_length_b   9.31454429
_cell_length_c   3.95961499
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   155.78155760
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdCoSiPd
_chemical_formula_sum   'Nd2 Co2 Si2 Pd2'
_cell_volume   140.92543660
_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  0.61047603  0.38952397  0.25000000  1.0
  Nd  Nd1  1  0.38953217  0.61046783  0.75000000  1.0
  Co  Co2  1  0.24989012  0.75010988  0.25000000  1.0
  Co  Co3  1  0.75012639  0.24987361  0.75000000  1.0
  Si  Si4  1  0.81302114  0.18697886  0.25000000  1.0
  Si  Si5  1  0.18698192  0.81301808  0.75000000  1.0
  Pd  Pd6  1  0.94993345  0.05006655  0.25000000  1.0
  Pd  Pd7  1  0.05003878  0.94996122  0.75000000  1.0

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