NdHf(SnRh)2

高熵材料 HEA

MP-ID: mp-3294201 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

NdHf(SnRh)2

MP-ID

mp-3294201

Elements

Sites

Density

10.3128

g/cm³

Volume

370.00

Å³

Cell a

7.4552

Cell b

7.4552

Cell c

7.6869

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
11.51	7.6869	10.9	(0,0,0,1)
23.87	3.7276	2.1	(2,-1,-1,0)
27.63	3.2282	4.4	(2,0,-2,0)
33.49	2.6758	100.0	(2,-1,-1,2)
35.02	2.5623	1.8	(0,0,0,3)
36.34	2.4719	68.2	(2,0,-2,2)
36.83	2.4403	20.3	(2,-3,1,0)
36.83	2.4403	20.2	(3,-1,-2,0)
41.98	2.1521	41.2	(3,0,-3,0)
42.83	2.1116	5.3	(2,-1,-1,3)
43.68	2.0724	1.9	(3,-3,0,1)
43.95	2.0601	16.4	(3,-1,-2,2)
45.18	2.0070	1.4	(2,0,-2,3)
47.30	1.9217	16.8	(0,0,0,4)
48.87	1.8638	1.2	(4,-2,-2,0)
51.00	1.7907	4.0	(3,-4,1,0)
51.00	1.7907	8.0	(4,-1,-3,0)
51.73	1.7671	1.6	(3,-1,-2,3)
53.66	1.7081	2.7	(2,-1,-1,4)
54.74	1.6770	2.0	(2,-4,2,2)
54.74	1.6770	3.9	(4,-2,-2,2)
55.66	1.6513	3.0	(2,0,-2,4)
55.78	1.6480	1.3	(3,0,-3,3)
56.71	1.6232	13.4	(4,-1,-3,2)

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Energy Properties

Formation Energy/atom

-0.88389

eV/atom

Energy/atom

-29.60626

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.6063

eV/atom

Volume/atom

20.56

Å³

c/a Ratio

1.0311

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 · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.6703

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.330%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4463

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.527

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflcb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294201

Reference Citation

The crystal structure and related material properties of NdHf(SnRh)2 were obtained from the Materials Project database (MP-ID: mp-3294201, 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_NdHf(SnRh)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.45521027
_cell_length_b   7.45521095
_cell_length_c   7.68689121
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000132
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdHf(SnRh)2
_chemical_formula_sum   'Nd3 Hf3 Sn6 Rh6'
_cell_volume   369.99954877
_cell_formula_units_Z   3
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  0.99991075  0.40854652  0.75000000  1.0
  Nd  Nd1  1  0.59145348  0.59136423  0.75000000  1.0
  Nd  Nd2  1  0.40863577  0.00008925  0.75000000  1.0
  Hf  Hf3  1  0.99972332  0.39318487  0.25000000  1.0
  Hf  Hf4  1  0.60681513  0.60653944  0.25000000  1.0
  Hf  Hf5  1  0.39346056  0.00027668  0.25000000  1.0
  Sn  Sn6  1  0.26443867  0.26468549  0.48653254  1.0
  Sn  Sn7  1  0.00024683  0.73556133  0.48653254  1.0
  Sn  Sn8  1  0.00024683  0.73556133  0.01346746  1.0
  Sn  Sn9  1  0.73531451  0.99975317  0.48653254  1.0
  Sn  Sn10  1  0.73531451  0.99975317  0.01346746  1.0
  Sn  Sn11  1  0.26443867  0.26468549  0.01346746  1.0
  Rh  Rh12  1  0.33333300  0.66666700  0.45013306  1.0
  Rh  Rh13  1  0.66666700  0.33333300  0.45046981  1.0
  Rh  Rh14  1  0.33333300  0.66666700  0.04986694  1.0
  Rh  Rh15  1  0.00000000  0.00000000  0.75000000  1.0
  Rh  Rh16  1  0.00000000  0.00000000  0.25000000  1.0
  Rh  Rh17  1  0.66666700  0.33333300  0.04953019  1.0

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