NdSmZn5Si

High-Entropy Materials HEA

MP-ID: mp-3295825 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

NdSmZn5Si

MP-ID

mp-3295825

Elements

Sites

Density

7.1061

g/cm³

Volume

303.66

Å³

Cell a

8.2661

Cell b

8.2661

Cell c

8.7404

α Angle

90.00

β Angle

90.00

γ Angle

149.44

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
11.10	7.9739	15.6	(1,-1,0)
20.32	4.3702	2.7	(0,0,2)
21.14	4.2030	6.3	(1,0,0)
23.21	3.8324	24.7	(1,-1,2)
23.49	3.7878	10.7	(1,0,1)
24.54	3.6274	5.3	(2,-2,1)
29.49	3.0293	16.1	(1,0,2)
32.73	2.7365	1.9	(1,-1,3)
33.58	2.6686	100.0	(2,-1,2)
33.72	2.6580	18.9	(3,-3,0)
34.86	2.5736	89.3	(3,-2,0)
35.29	2.5430	6.0	(3,-3,1)
36.39	2.4688	2.1	(3,-2,1)
37.56	2.3944	68.5	(1,0,3)
38.26	2.3523	17.1	(2,-2,3)
39.69	2.2709	27.9	(3,-3,2)
40.68	2.2177	1.3	(3,-2,2)
40.95	2.2039	3.0	(2,-1,3)
41.32	2.1851	16.4	(0,0,4)
41.45	2.1785	51.0	(1,1,0)
42.92	2.1074	2.8	(1,-1,4)
43.04	2.1015	1.2	(2,0,0)
44.90	2.0189	2.4	(4,-3,0)
46.15	1.9671	3.5	(4,-3,1)

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Energy Properties

Formation Energy/atom

-0.51042

eV/atom

Energy/atom

-14.57014

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.5701

eV/atom

Volume/atom

18.98

Å³

c/a Ratio

1.0574

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0057

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.625

Element Family

3d-TM

Solute Fraction

0.375

Interstitial Fraction

0.125

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0735

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9254

J/mol·K

Ω Parameter

0.6159

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.558%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2461

smaller = more stable mixing

VEC

9.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.116

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7744

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnmn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295825

Reference Citation

The crystal structure and related material properties of NdSmZn5Si were obtained from the Materials Project database (MP-ID: mp-3295825, 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_NdSmZn5Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.26609354
_cell_length_b   8.26609373
_cell_length_c   8.74039719
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   149.43895048
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdSmZn5Si
_chemical_formula_sum   'Nd2 Sm2 Zn10 Si2'
_cell_volume   303.65841278
_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  0.00000000  0.00000000  0.50000000  1.0
  Nd  Nd1  1  0.00000000  0.00000000  0.00000000  1.0
  Sm  Sm2  1  0.20404196  0.79595804  0.25000000  1.0
  Sm  Sm3  1  0.79595804  0.20404196  0.75000000  1.0
  Zn  Zn4  1  0.81351653  0.18648347  0.39292915  1.0
  Zn  Zn5  1  0.18648347  0.81351653  0.60707085  1.0
  Zn  Zn6  1  0.81351653  0.18648347  0.10707085  1.0
  Zn  Zn7  1  0.18648347  0.81351653  0.89292915  1.0
  Zn  Zn8  1  0.65022199  0.34977801  0.47643670  1.0
  Zn  Zn9  1  0.34977801  0.65022199  0.52356330  1.0
  Zn  Zn10  1  0.65022199  0.34977801  0.02356330  1.0
  Zn  Zn11  1  0.34977801  0.65022199  0.97643670  1.0
  Zn  Zn12  1  0.40387893  0.59612107  0.25000000  1.0
  Zn  Zn13  1  0.59612107  0.40387893  0.75000000  1.0
  Si  Si14  1  0.55710538  0.44289462  0.25000000  1.0
  Si  Si15  1  0.44289462  0.55710538  0.75000000  1.0

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