Nd12Pd3AuI12

高熵材料 HEA

MP-ID: mp-3294915 · Space group: R32 (#155)

Materials Project API

Basic Information

Formula

Nd12Pd3AuI12

MP-ID

mp-3294915

Elements

Sites

Density

6.3231

g/cm³

Volume

990.05

Å³

Cell a

10.7779

Cell b

10.9077

Cell c

10.9077

α Angle

109.71

β Angle

109.23

γ Angle

109.23

Space Group

R32

Point Group

Crystal System

Trigonal

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
9.92	8.9192	15.5	(0,1,-1)
10.01	8.8393	21.3	(1,0,-1)
17.27	5.1340	1.1	(1,1,-2)
22.33	3.9816	3.1	(1,2,-2)
22.45	3.9601	1.2	(2,1,-2)
24.48	3.6358	2.5	(1,1,-3)
26.44	3.3712	4.5	(0,3,-2)
26.47	3.3668	7.5	(1,2,-3)
26.58	3.3538	4.7	(2,1,-3)
26.75	3.3325	5.0	(3,0,-2)
26.75	3.3325	2.5	(3,-2,0)
28.43	3.1392	50.0	(2,2,-2)
28.43	3.1392	100.0	(2,-2,2)
30.09	2.9701	1.2	(1,3,-2)
30.18	2.9612	1.1	(2,-1,-3)
30.34	2.9464	1.5	(3,1,-2)
33.35	2.6870	10.8	(1,1,-4)
33.43	2.6804	3.5	(2,1,-4)
33.77	2.6544	3.6	(4,-1,-2)
36.42	2.4669	2.8	(2,3,-3)
36.55	2.4583	4.1	(3,2,-3)
39.21	2.2974	1.1	(2,3,-4)
39.51	2.2809	1.1	(4,1,-3)
40.45	2.2298	52.9	(0,4,-4)

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Energy Properties

Formation Energy/atom

-1.27480

eV/atom

Energy/atom

-28.67432

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.6743

eV/atom

Volume/atom

35.36

Å³

c/a Ratio

1.0120

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7885

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002820

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0846

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0172

J/mol·K

Ω Parameter

0.5626

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.114%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7186

smaller = more stable mixing

VEC

4.893

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.472

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7824

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmdn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294915

Reference Citation

The crystal structure and related material properties of Nd12Pd3AuI12 were obtained from the Materials Project database (MP-ID: mp-3294915, 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_Nd12Pd3AuI12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.77793589
_cell_length_b   10.90765983
_cell_length_c   10.90765984
_cell_angle_alpha   109.71088289
_cell_angle_beta   109.23048677
_cell_angle_gamma   109.23047936
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd12Pd3AuI12
_chemical_formula_sum   'Nd12 Pd3 Au1 I12'
_cell_volume   990.05324679
_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  0.46192946  0.47787808  0.23271722  1.0
  Nd  Nd1  1  0.75000000  0.23100006  0.26899994  1.0
  Nd  Nd2  1  0.75000000  0.01931145  0.48068855  1.0
  Nd  Nd3  1  0.23068855  0.46137611  0.48068855  1.0
  Nd  Nd4  1  0.27078575  0.75483914  0.23271722  1.0
  Nd  Nd5  1  0.03807054  0.26728278  0.02212192  1.0
  Nd  Nd6  1  0.01899994  0.03799987  0.26899994  1.0
  Nd  Nd7  1  0.48405238  0.75483914  0.02212192  1.0
  Nd  Nd8  1  0.48100006  0.23100006  0.46200013  1.0
  Nd  Nd9  1  0.01594762  0.47787808  0.74516086  1.0
  Nd  Nd10  1  0.26931145  0.01931145  0.03862389  1.0
  Nd  Nd11  1  0.22921425  0.26728278  0.74516086  1.0
  Pd  Pd12  1  0.25000000  0.24885280  0.25114720  1.0
  Pd  Pd13  1  0.50114720  0.00229440  0.25114720  1.0
  Pd  Pd14  1  0.99885280  0.24885280  0.49770560  1.0
  Au  Au15  1  0.25000000  0.50000000  0.00000000  1.0
  I  I16  1  0.25000000  0.75744048  0.74255952  1.0
  I  I17  1  0.51717793  0.50936645  0.75904343  1.0
  I  I18  1  0.98282207  0.74095657  0.99063355  1.0
  I  I19  1  0.74186750  0.24967798  0.75904343  1.0
  I  I20  1  0.99255952  0.98511805  0.74255952  1.0
  I  I21  1  0.25000000  0.99033476  0.50966524  1.0
  I  I22  1  0.75966524  0.51933148  0.50966524  1.0
  I  I23  1  0.50781048  0.24967798  0.99063355  1.0
  I  I24  1  0.75813250  0.74095657  0.25032202  1.0
  I  I25  1  0.74033476  0.99033476  0.98066852  1.0
  I  I26  1  0.99218952  0.50936645  0.25032202  1.0
  I  I27  1  0.50744048  0.75744048  0.51488195  1.0

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