Nd5Si2SnO

High-Entropy Materials HEA

MP-ID: mp-3294678 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

Nd5Si2SnO

MP-ID

mp-3294678

Elements

Sites

Density

6.3938

g/cm³

Volume

473.76

Å³

Cell a

9.1267

Cell b

9.1268

Cell c

9.1227

α Angle

126.60

β Angle

126.60

γ Angle

78.93

Space Group

I4/mcm

Point Group

4/mmm

Crystal System

Tetragonal

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
12.56	7.0461	9.1	(1,1,-1)
15.27	5.8008	1.7	(1,-1,0)
15.29	5.7955	1.7	(0,0,1)
19.82	4.4784	3.9	(0,2,-1)
19.82	4.4784	3.9	(2,0,-1)
19.83	4.4763	3.9	(1,1,0)
19.84	4.4756	3.9	(1,1,-2)
21.68	4.0999	5.3	(1,-1,1)
21.68	4.0999	5.3	(1,-1,-1)
25.08	3.5502	34.4	(1,-2,0)
25.08	3.5502	34.4	(2,-1,0)
25.08	3.5501	34.4	(1,-2,1)
25.08	3.5501	34.5	(2,-1,-1)
25.10	3.5478	68.9	(1,0,1)
25.10	3.5475	34.4	(0,1,-2)
25.10	3.5475	34.4	(1,0,-2)
25.28	3.5231	20.5	(2,2,-2)
29.67	3.0112	65.9	(1,3,-2)
29.67	3.0112	65.9	(3,1,-2)
29.67	3.0107	65.9	(2,2,-1)
29.68	3.0103	65.7	(2,2,-3)
30.83	2.9004	46.0	(2,-2,0)
30.86	2.8978	45.9	(0,0,2)
30.93	2.8913	72.6	(0,3,-1)

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Energy Properties

Formation Energy/atom

-1.34358

eV/atom

Energy/atom

-23.04984

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.0498

eV/atom

Volume/atom

26.32

Å³

c/a Ratio

0.9996

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9551

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.222

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1491

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5533

J/mol·K

Ω Parameter

0.4308

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.008%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7246

smaller = more stable mixing

VEC

3.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.671

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8289

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfluk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294678

Reference Citation

The crystal structure and related material properties of Nd5Si2SnO were obtained from the Materials Project database (MP-ID: mp-3294678, 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

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Raw CIF Data

# generated using pymatgen
data_Nd5Si2SnO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.12670990
_cell_length_b   9.12675496
_cell_length_c   9.12265564
_cell_angle_alpha   126.59985926
_cell_angle_beta   126.59964487
_cell_angle_gamma   78.92690879
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd5Si2SnO
_chemical_formula_sum   'Nd10 Si4 Sn2 O2'
_cell_volume   473.76108743
_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  0.49130384  0.29571869  0.50001983  1.0
  Nd  Nd1  1  0.79568177  0.99126111  0.49993458  1.0
  Nd  Nd2  1  0.99126559  0.49130954  0.19557179  1.0
  Nd  Nd3  1  0.29566785  0.79562782  0.80444496  1.0
  Nd  Nd4  1  0.51133657  0.70681188  0.50000452  1.0
  Nd  Nd5  1  0.20685604  0.01137658  0.50008928  1.0
  Nd  Nd6  1  0.01135809  0.51131448  0.80453159  1.0
  Nd  Nd7  1  0.70684817  0.20689059  0.19545874  1.0
  Nd  Nd8  1  0.50120173  0.50119901  0.00001236  1.0
  Nd  Nd9  1  0.00120054  0.00120085  0.00001527  1.0
  Si  Si10  1  0.14303197  0.35964202  0.50000999  1.0
  Si  Si11  1  0.85963982  0.64304442  0.49999753  1.0
  Si  Si12  1  0.64289131  0.14288614  0.78297552  1.0
  Si  Si13  1  0.35981766  0.85981014  0.21701829  1.0
  Sn  Sn14  1  0.75110395  0.75102017  0.99994589  1.0
  Sn  Sn15  1  0.25107480  0.25116449  0.99994343  1.0
  O  O16  1  0.75125449  0.25125944  0.49983534  1.0
  O  O17  1  0.25130583  0.75130263  0.50018908  1.0

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