NdSn6(IrRu)2

高熵材料 HEA

MP-ID: mp-3251466 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

NdSn6(IrRu)2

MP-ID

mp-3251466

Elements

Sites

Density

10.1391

g/cm³

Volume

236.34

Å³

Cell a

6.9643

Cell b

6.9643

Cell c

6.9725

α Angle

120.79

β Angle

120.79

γ Angle

88.57

Space Group

Fmm2

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
15.64	5.6657	45.7	(1,0,0)
18.20	4.8743	43.6	(0,0,1)
18.24	4.8626	29.0	(1,-1,0)
25.56	3.4854	12.0	(1,1,0)
25.56	3.4854	12.0	(1,1,-2)
25.59	3.4811	10.7	(0,2,-1)
25.59	3.4811	10.7	(2,0,-1)
25.88	3.4425	18.2	(1,-1,1)
29.85	2.9932	85.3	(2,1,-1)
30.35	2.9446	21.1	(1,0,1)
30.35	2.9446	21.1	(1,0,-2)
30.41	2.9394	19.3	(2,-1,0)
30.41	2.9394	19.3	(2,-1,-1)
31.58	2.8328	73.8	(2,0,0)
36.03	2.4928	36.3	(2,2,-2)
36.88	2.4372	8.8	(0,0,2)
36.97	2.4313	46.3	(2,-2,0)
39.89	2.2600	51.6	(2,1,0)
39.89	2.2600	51.6	(2,1,-3)
39.93	2.2576	100.0	(3,0,-1)
39.93	2.2576	33.3	(3,0,-2)
40.33	2.2365	17.7	(2,-1,1)
40.33	2.2365	53.0	(1,-2,-1)
40.65	2.2194	7.2	(2,2,-1)

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Energy Properties

Formation Energy/atom

-0.46198

eV/atom

Energy/atom

-30.77678

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.7768

eV/atom

Volume/atom

21.49

Å³

c/a Ratio

1.0012

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sn · 0.545

Element Family

PostTransition-Noble

Solute Fraction

0.455

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1685

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7151

J/mol·K

Ω Parameter

3.2185

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.323%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2862

smaller = more stable mixing

VEC

5.545

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.122

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8429

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczwk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251466

Reference Citation

The crystal structure and related material properties of NdSn6(IrRu)2 were obtained from the Materials Project database (MP-ID: mp-3251466, 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_NdSn6(IrRu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.96434309
_cell_length_b   6.96434323
_cell_length_c   6.97249981
_cell_angle_alpha   120.78986509
_cell_angle_beta   120.78986216
_cell_angle_gamma   88.56854082
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdSn6(IrRu)2
_chemical_formula_sum   'Nd1 Sn6 Ir2 Ru2'
_cell_volume   236.34043260
_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  0.00285443  0.00285443  0.00570986  1.0
  Sn  Sn1  1  0.46770694  0.46770694  0.59513781  1.0
  Sn  Sn2  1  0.12743087  0.12743087  0.59513781  1.0
  Sn  Sn3  1  0.87462364  0.53246665  0.40708929  1.0
  Sn  Sn4  1  0.53246665  0.87462364  0.40708929  1.0
  Sn  Sn5  1  0.99393878  0.49393878  0.98787757  1.0
  Sn  Sn6  1  0.49393878  0.99393878  0.98787757  1.0
  Ir  Ir7  1  0.39507867  0.39507867  0.15983337  1.0
  Ir  Ir8  1  0.76475470  0.76475470  0.15983337  1.0
  Ru  Ru9  1  0.25224738  0.59495815  0.84720553  1.0
  Ru  Ru10  1  0.59495815  0.25224738  0.84720553  1.0

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