Nd3HoIn3Au10

高熵材料 HEA

MP-ID: mp-3293773 · Space group: Aea2 (#41)

Materials Project API

Basic Information

Formula

Nd3HoIn3Au10

MP-ID

mp-3293773

Elements

Sites

Density

13.3153

g/cm³

Volume

726.25

Å³

Cell a

8.6566

Cell b

8.6567

Cell c

10.2141

α Angle

90.00

β Angle

90.00

γ Angle

108.41

Space Group

Aea2

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
17.36	5.1070	2.4	(0,0,2)
17.52	5.0633	2.0	(1,1,0)
19.57	4.5365	4.8	(1,1,1)
20.48	4.3371	1.8	(0,1,2)
20.48	4.3370	1.8	(1,0,2)
22.67	3.9231	6.8	(1,-2,1)
22.67	3.9231	6.8	(2,-1,1)
24.76	3.5957	11.5	(1,1,2)
25.37	3.5107	3.6	(2,-2,0)
27.88	3.2004	1.0	(0,2,2)
27.88	3.2004	1.0	(2,0,2)
30.91	2.8931	1.4	(2,-2,2)
31.67	2.8253	1.3	(1,1,3)
32.24	2.7764	1.5	(1,-3,1)
32.24	2.7764	1.5	(3,-1,1)
32.43	2.7610	2.2	(1,2,2)
32.43	2.7610	2.2	(2,1,2)
33.73	2.6569	21.5	(1,-2,3)
33.73	2.6569	21.5	(2,-1,3)
33.90	2.6446	22.4	(0,3,1)
33.90	2.6445	22.4	(3,0,1)
34.21	2.6211	7.2	(0,2,3)
34.21	2.6211	7.2	(2,0,3)
34.28	2.6161	11.5	(2,-3,1)

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Energy Properties

Formation Energy/atom

-0.77026

eV/atom

Energy/atom

-41.63618

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.6362

eV/atom

Volume/atom

21.36

Å³

c/a Ratio

1.1799

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0144

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Au · 0.588

Element Family

5d-TM

Solute Fraction

0.412

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0910

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0706

J/mol·K

Ω Parameter

0.3475

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.544%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5820

smaller = more stable mixing

VEC

8.176

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.141

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7870

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfklp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293773

Reference Citation

The crystal structure and related material properties of Nd3HoIn3Au10 were obtained from the Materials Project database (MP-ID: mp-3293773, 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_Nd3HoIn3Au10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65658266
_cell_length_b   8.65665453
_cell_length_c   10.21407329
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   108.40761004
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3HoIn3Au10
_chemical_formula_sum   'Nd6 Ho2 In6 Au20'
_cell_volume   726.24944043
_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  0.79874960  0.80152483  0.29756316  1.0
  Nd  Nd1  1  0.29874960  0.30152483  0.20243684  1.0
  Nd  Nd2  1  0.79854905  0.20145322  0.49999955  1.0
  Nd  Nd3  1  0.29854905  0.70145322  0.00000045  1.0
  Nd  Nd4  1  0.69848189  0.70125913  0.79756161  1.0
  Nd  Nd5  1  0.19848189  0.20125913  0.70243839  1.0
  Ho  Ho6  1  0.69968706  0.30031494  0.00000132  1.0
  Ho  Ho7  1  0.19968706  0.80031494  0.49999868  1.0
  In  In8  1  0.51557245  0.01990362  0.24934134  1.0
  In  In9  1  0.98009578  0.48442393  0.75066970  1.0
  In  In10  1  0.00527129  0.99472881  0.99999865  1.0
  In  In11  1  0.01557245  0.51990362  0.25065866  1.0
  In  In12  1  0.48009578  0.98442393  0.74933030  1.0
  In  In13  1  0.50527129  0.49472881  0.50000135  1.0
  Au  Au14  1  0.15768288  0.43591159  0.47703273  1.0
  Au  Au15  1  0.90379770  0.90389646  0.59504326  1.0
  Au  Au16  1  0.56407019  0.84230766  0.52295703  1.0
  Au  Au17  1  0.88878293  0.17040274  0.20456279  1.0
  Au  Au18  1  0.38878293  0.67040274  0.29543721  1.0
  Au  Au19  1  0.66602258  0.38506930  0.28638206  1.0
  Au  Au20  1  0.40379770  0.40389646  0.90495674  1.0
  Au  Au21  1  0.92715595  0.64456726  0.01628708  1.0
  Au  Au22  1  0.32959744  0.61121547  0.70456236  1.0
  Au  Au23  1  0.35543584  0.07284640  0.98371173  1.0
  Au  Au24  1  0.59611745  0.59619846  0.09504390  1.0
  Au  Au25  1  0.65768288  0.93591159  0.02296727  1.0
  Au  Au26  1  0.09611745  0.09619846  0.40495610  1.0
  Au  Au27  1  0.61492992  0.33397516  0.71362197  1.0
  Au  Au28  1  0.11492992  0.83397516  0.78637803  1.0
  Au  Au29  1  0.06407019  0.34230766  0.97704297  1.0
  Au  Au30  1  0.85543584  0.57284640  0.51628827  1.0
  Au  Au31  1  0.16602258  0.88506930  0.21361794  1.0
  Au  Au32  1  0.42715595  0.14456726  0.48371292  1.0
  Au  Au33  1  0.82959744  0.11121547  0.79543764  1.0

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