Nd10Sn6AuSe

High-Entropy Materials HEA

MP-ID: mp-3296826 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Nd10Sn6AuSe

MP-ID

mp-3296826

Elements

Sites

Density

7.5203

g/cm³

Volume

536.70

Å³

Cell a

9.4606

Cell b

9.4606

Cell c

6.9241

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

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
10.80	8.1931	3.5	(1,0,-1,0)
16.76	5.2885	2.2	(1,0,-1,1)
18.76	4.7303	3.6	(2,-1,-1,0)
22.77	3.9059	1.4	(2,-1,-1,1)
25.26	3.5257	1.4	(2,0,-2,1)
25.73	3.4621	7.0	(0,0,0,2)
27.98	3.1890	1.2	(1,0,-1,2)
28.83	3.0967	2.5	(2,-3,1,0)
28.83	3.0967	2.5	(3,-1,-2,0)
31.65	2.8269	32.9	(2,-3,1,1)
31.65	2.8269	32.9	(3,-1,-2,1)
32.04	2.7937	100.0	(2,-1,-1,2)
32.79	2.7310	61.3	(3,0,-3,0)
38.05	2.3652	1.7	(2,2,-4,0)
39.02	2.3081	3.9	(3,-1,-2,2)
40.30	2.2382	1.4	(4,-2,-2,1)
41.84	2.1591	12.0	(4,-1,-3,1)
44.22	2.0483	1.2	(0,4,-4,0)
44.22	2.0483	2.4	(4,0,-4,0)
46.50	1.9529	17.3	(2,2,-4,2)
46.50	1.9529	8.7	(4,-2,-2,2)
49.24	1.8506	18.9	(3,-1,-2,3)
50.30	1.8140	7.2	(3,2,-5,1)
50.30	1.8140	3.6	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

-1.03964

eV/atom

Energy/atom

-29.23707

eV/atom

Energy above Hull

0.0007

eV/atom

Uncorrected Energy

-29.2371

eV/atom

Volume/atom

29.82

Å³

c/a Ratio

0.7319

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.3035

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004290

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

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

0.2805

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.590%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5090

smaller = more stable mixing

VEC

3.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.770

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoza

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296826

Reference Citation

The crystal structure and related material properties of Nd10Sn6AuSe were obtained from the Materials Project database (MP-ID: mp-3296826, 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_Nd10Sn6AuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.46059578
_cell_length_b   9.46059727
_cell_length_c   6.92410836
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000171
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd10Sn6AuSe
_chemical_formula_sum   'Nd10 Sn6 Au1 Se1'
_cell_volume   536.69990938
_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
  Nd  Nd0  1  0.25859739  0.00000000  0.74329891  1.0
  Nd  Nd1  1  0.74140261  1.00000000  0.25670109  1.0
  Nd  Nd2  1  1.00000000  0.25859739  0.74329891  1.0
  Nd  Nd3  1  0.00000000  0.74140261  0.25670109  1.0
  Nd  Nd4  1  0.74140261  0.74140261  0.74329891  1.0
  Nd  Nd5  1  0.25859739  0.25859739  0.25670109  1.0
  Nd  Nd6  1  0.33333300  0.66666700  0.50000000  1.0
  Nd  Nd7  1  0.66666700  0.33333300  0.50000000  1.0
  Nd  Nd8  1  0.66666700  0.33333300  0.00000000  1.0
  Nd  Nd9  1  0.33333300  0.66666700  0.00000000  1.0
  Sn  Sn10  1  0.61008276  0.00000000  0.75096843  1.0
  Sn  Sn11  1  0.38991724  1.00000000  0.24903157  1.0
  Sn  Sn12  1  1.00000000  0.61008276  0.75096843  1.0
  Sn  Sn13  1  0.00000000  0.38991724  0.24903157  1.0
  Sn  Sn14  1  0.38991724  0.38991724  0.75096843  1.0
  Sn  Sn15  1  0.61008276  0.61008276  0.24903157  1.0
  Au  Au16  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se17  1  0.00000000  0.00000000  0.50000000  1.0

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