Nd8In3Hg3Au20

High-Entropy Materials HEA

MP-ID: mp-3292289 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Nd8In3Hg3Au20

MP-ID

mp-3292289

Elements

Sites

Density

13.5739

g/cm³

Volume

738.83

Å³

Cell a

8.6912

Cell b

8.6912

Cell c

10.2975

α Angle

89.97

β Angle

90.03

γ Angle

108.22

Space Group

Point Group

Crystal System

Monoclinic

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
19.44	4.5665	3.5	(1,1,1)
20.32	4.3693	2.5	(1,0,-2)
21.53	4.1277	1.2	(2,0,0)
22.57	3.9399	6.5	(2,-1,-1)
22.58	3.9385	3.1	(1,-2,1)
22.58	3.9385	3.1	(2,-1,1)
24.58	3.6215	5.1	(1,1,2)
25.30	3.5206	1.7	(2,-2,0)
30.76	2.9069	1.5	(2,-2,-2)
30.77	2.9054	1.9	(2,-2,2)
30.87	2.8964	1.8	(3,-1,0)
32.10	2.7885	3.3	(3,-1,-1)
32.11	2.7879	1.9	(1,-3,1)
32.11	2.7879	1.9	(3,-1,1)
32.21	2.7793	2.2	(2,1,2)
33.51	2.6743	17.3	(2,-1,-3)
33.53	2.6730	17.0	(2,-1,3)
33.71	2.6587	18.4	(3,0,-1)
33.72	2.6583	8.6	(0,3,-1)
33.72	2.6583	8.6	(3,0,1)
33.96	2.6396	5.3	(2,0,-3)
33.97	2.6388	4.3	(2,0,3)
34.15	2.6254	10.3	(3,-2,-1)
34.16	2.6247	11.5	(3,-2,1)

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Energy Properties

Formation Energy/atom

-0.72431

eV/atom

Energy/atom

-43.75027

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-43.7503

eV/atom

Volume/atom

21.73

Å³

c/a Ratio

1.1848

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0050

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Au · 0.588

Element Family

5d-TM

Solute Fraction

0.412

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0810

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9875

J/mol·K

Ω Parameter

0.2616

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.996%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5836

smaller = more stable mixing

VEC

8.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.520

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7798

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfign

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292289

Reference Citation

The crystal structure and related material properties of Nd8In3Hg3Au20 were obtained from the Materials Project database (MP-ID: mp-3292289, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Nd8In3Hg3Au20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.69119109
_cell_length_b   8.69119202
_cell_length_c   10.29750063
_cell_angle_alpha   89.97444018
_cell_angle_beta   90.02556291
_cell_angle_gamma   108.22220229
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd8In3Hg3Au20
_chemical_formula_sum   'Nd8 In3 Hg3 Au20'
_cell_volume   738.83228722
_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  0.70390785  0.29789651  0.00134577  1.0
  Nd  Nd1  1  0.19962029  0.79481147  0.49586535  1.0
  Nd  Nd2  1  0.80259064  0.80380214  0.29558118  1.0
  Nd  Nd3  1  0.30380214  0.30259064  0.20441882  1.0
  Nd  Nd4  1  0.79789651  0.20390785  0.49865423  1.0
  Nd  Nd5  1  0.29481147  0.69962029  0.00413465  1.0
  Nd  Nd6  1  0.69901740  0.69527775  0.79543554  1.0
  Nd  Nd7  1  0.19527775  0.19901740  0.70456446  1.0
  In  In8  1  0.99762955  0.99932751  0.99597000  1.0
  In  In9  1  0.47807301  0.97807301  0.75000000  1.0
  In  In10  1  0.49932751  0.49762955  0.50403000  1.0
  Hg  Hg11  1  0.52707968  0.02707968  0.25000000  1.0
  Hg  Hg12  1  0.97335883  0.47335883  0.75000000  1.0
  Hg  Hg13  1  0.02671455  0.52671455  0.25000000  1.0
  Au  Au14  1  0.15768201  0.42771533  0.48095095  1.0
  Au  Au15  1  0.90487462  0.90479133  0.59462588  1.0
  Au  Au16  1  0.57106372  0.84468560  0.52264452  1.0
  Au  Au17  1  0.89843631  0.16898369  0.20670048  1.0
  Au  Au18  1  0.40137768  0.66875400  0.29439559  1.0
  Au  Au19  1  0.66898369  0.39843631  0.29329952  1.0
  Au  Au20  1  0.40479133  0.40487462  0.90537412  1.0
  Au  Au21  1  0.92771533  0.65768201  0.01904905  1.0
  Au  Au22  1  0.33154882  0.60968707  0.71005800  1.0
  Au  Au23  1  0.34468560  0.07106372  0.97735548  1.0
  Au  Au24  1  0.59602214  0.59533933  0.09426624  1.0
  Au  Au25  1  0.65254398  0.92605881  0.01828017  1.0
  Au  Au26  1  0.09533933  0.09602214  0.40573376  1.0
  Au  Au27  1  0.60171221  0.32472422  0.70983986  1.0
  Au  Au28  1  0.10968707  0.83154882  0.78994200  1.0
  Au  Au29  1  0.07336464  0.34152433  0.97908232  1.0
  Au  Au30  1  0.84152433  0.57336464  0.52091768  1.0
  Au  Au31  1  0.16875400  0.90137768  0.20560441  1.0
  Au  Au32  1  0.42605881  0.15254398  0.48171983  1.0
  Au  Au33  1  0.82472422  0.10171221  0.79016014  1.0

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