Nd4SnHgAu4

High-Entropy Materials HEA

MP-ID: mp-3296033 · Space group: P4/mnc (#128)

Materials Project API

Basic Information

Formula

Nd4SnHgAu4

MP-ID

mp-3296033

Elements

Sites

Density

11.0537

g/cm³

Volume

506.00

Å³

Cell a

8.0448

Cell b

8.0448

Cell c

7.8184

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mnc

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
15.58	5.6886	6.3	(1,1,0)
15.81	5.6068	2.1	(1,0,1)
22.75	3.9092	9.7	(0,0,2)
24.75	3.5978	2.2	(2,1,0)
31.45	2.8443	8.3	(2,2,0)
31.92	2.8034	25.7	(2,0,2)
33.86	2.6473	100.0	(2,1,2)
35.28	2.5440	45.1	(3,1,0)
40.43	2.2312	12.4	(3,2,0)
42.39	2.1322	11.9	(3,1,2)
45.08	2.0112	5.2	(4,0,0)
46.46	1.9546	15.5	(0,0,4)
46.55	1.9512	4.9	(4,1,0)
46.89	1.9378	10.3	(3,2,2)
47.98	1.8962	4.1	(3,3,0)
50.75	1.7989	3.2	(4,2,0)
51.07	1.7884	1.3	(4,0,2)
52.41	1.7458	7.2	(4,1,2)
53.73	1.7061	3.3	(3,3,2)
56.30	1.6342	1.2	(4,2,2)
57.18	1.6109	3.1	(2,2,4)
58.50	1.5777	3.2	(5,1,0)
59.65	1.5499	20.1	(3,1,4)
63.25	1.4702	6.7	(3,2,4)

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Energy Properties

Formation Energy/atom

-0.86717

eV/atom

Energy/atom

-40.27976

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.2798

eV/atom

Volume/atom

25.30

Å³

c/a Ratio

0.9719

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1936

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9232

J/mol·K

Ω Parameter

0.2300

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.814%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6287

smaller = more stable mixing

VEC

7.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.648

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnun

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296033

Reference Citation

The crystal structure and related material properties of Nd4SnHgAu4 were obtained from the Materials Project database (MP-ID: mp-3296033, 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_Nd4SnHgAu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.04483542
_cell_length_b   8.04483542
_cell_length_c   7.81836150
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd4SnHgAu4
_chemical_formula_sum   'Nd8 Sn2 Hg2 Au8'
_cell_volume   505.99948493
_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  0.82654654  0.17345346  0.50000000  1.0
  Nd  Nd1  1  0.17345346  0.82654654  0.50000000  1.0
  Nd  Nd2  1  0.32654654  0.32654654  0.00000000  1.0
  Nd  Nd3  1  0.67345346  0.67345346  0.00000000  1.0
  Nd  Nd4  1  0.67414511  0.67414511  0.50000000  1.0
  Nd  Nd5  1  0.32585489  0.32585489  0.50000000  1.0
  Nd  Nd6  1  0.17414511  0.82585489  0.00000000  1.0
  Nd  Nd7  1  0.82585489  0.17414511  0.00000000  1.0
  Sn  Sn8  1  0.50000000  0.00000000  0.75000000  1.0
  Sn  Sn9  1  0.00000000  0.50000000  0.25000000  1.0
  Hg  Hg10  1  0.50000000  0.00000000  0.25000000  1.0
  Hg  Hg11  1  0.00000000  0.50000000  0.75000000  1.0
  Au  Au12  1  0.62400006  0.37321473  0.25071305  1.0
  Au  Au13  1  0.37599994  0.62678527  0.25071305  1.0
  Au  Au14  1  0.12400006  0.12678527  0.75071305  1.0
  Au  Au15  1  0.87599994  0.87321473  0.75071305  1.0
  Au  Au16  1  0.37321473  0.62400006  0.74928695  1.0
  Au  Au17  1  0.62678527  0.37599994  0.74928695  1.0
  Au  Au18  1  0.87321473  0.87599994  0.24928695  1.0
  Au  Au19  1  0.12678527  0.12400006  0.24928695  1.0

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