Nd3Al12(RePd)2

High-Entropy Materials HEA

MP-ID: mp-3292445 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Nd3Al12(RePd)2

MP-ID

mp-3292445

Elements

Sites

Density

6.6339

g/cm³

Volume

671.72

Å³

Cell a

8.9070

Cell b

8.9754

Cell c

9.6777

α Angle

90.00

β Angle

90.00

γ Angle

119.75

Space Group

Cmcm

Point Group

mmm

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
11.36	7.7926	14.0	(0,1,0)
14.59	6.0695	7.0	(0,1,1)
14.66	6.0413	16.5	(1,0,1)
18.33	4.8389	7.0	(0,0,2)
19.78	4.4875	2.2	(1,1,0)
21.62	4.1108	4.7	(0,1,2)
22.82	3.8963	13.4	(0,2,0)
23.00	3.8666	25.8	(2,0,0)
24.63	3.6144	16.5	(0,2,1)
24.80	3.5906	27.7	(2,0,1)
27.10	3.2904	1.8	(1,1,2)
27.10	3.2904	1.8	(1,-2,2)
27.21	3.2769	8.3	(2,-1,2)
29.43	3.0348	51.2	(0,2,2)
29.57	3.0207	100.0	(2,0,2)
29.98	2.9806	2.7	(0,1,3)
30.01	2.9773	6.6	(1,0,3)
30.38	2.9421	5.2	(1,2,0)
30.48	2.9324	10.9	(2,1,0)
30.65	2.9166	6.3	(3,-1,0)
34.80	2.5777	1.3	(3,0,0)
34.80	2.5777	1.3	(3,-3,0)
35.72	2.5139	4.2	(1,2,2)
35.72	2.5139	4.2	(1,-3,2)

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Energy Properties

Formation Energy/atom

-0.63375

eV/atom

Energy/atom

-17.46435

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.4644

eV/atom

Volume/atom

17.68

Å³

c/a Ratio

1.0865

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.5745

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000860

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.632

Element Family

PostTransition-Noble

Solute Fraction

0.368

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0556

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7765

J/mol·K

Ω Parameter

0.3456

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.811%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2829

smaller = more stable mixing

VEC

4.158

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.306

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7615

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfimn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292445

Reference Citation

The crystal structure and related material properties of Nd3Al12(RePd)2 were obtained from the Materials Project database (MP-ID: mp-3292445, 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_Nd3Al12(RePd)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.90702345
_cell_length_b   8.97539816
_cell_length_c   9.67771230
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.74831285
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3Al12(RePd)2
_chemical_formula_sum   'Nd6 Al24 Re4 Pd4'
_cell_volume   671.71573781
_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  0.18763733  0.37527567  0.25000000  1.0
  Nd  Nd1  1  0.81236267  0.62472433  0.75000000  1.0
  Nd  Nd2  1  0.61349447  0.81403249  0.25000000  1.0
  Nd  Nd3  1  0.38650553  0.18596751  0.75000000  1.0
  Nd  Nd4  1  0.20053602  0.81403249  0.25000000  1.0
  Nd  Nd5  1  0.79946398  0.18596751  0.75000000  1.0
  Al  Al6  1  0.33459871  0.66919743  0.01287335  1.0
  Al  Al7  1  0.66540129  0.33080257  0.98712665  1.0
  Al  Al8  1  0.66540129  0.33080257  0.51287335  1.0
  Al  Al9  1  0.33459871  0.66919743  0.48712665  1.0
  Al  Al10  1  0.16116930  0.32233659  0.57841532  1.0
  Al  Al11  1  0.83883070  0.67766341  0.42158468  1.0
  Al  Al12  1  0.67464607  0.84265204  0.57588191  1.0
  Al  Al13  1  0.83883070  0.67766341  0.07841532  1.0
  Al  Al14  1  0.32535393  0.15734796  0.42411809  1.0
  Al  Al15  1  0.16116930  0.32233659  0.92158468  1.0
  Al  Al16  1  0.16800597  0.84265204  0.57588191  1.0
  Al  Al17  1  0.32535393  0.15734796  0.07588191  1.0
  Al  Al18  1  0.83199403  0.15734796  0.42411809  1.0
  Al  Al19  1  0.67464607  0.84265204  0.92411809  1.0
  Al  Al20  1  0.83199403  0.15734796  0.07588191  1.0
  Al  Al21  1  0.16800597  0.84265204  0.92411809  1.0
  Al  Al22  1  0.56500326  0.13000753  0.25000000  1.0
  Al  Al23  1  0.43499674  0.86999247  0.75000000  1.0
  Al  Al24  1  0.87322450  0.43696116  0.25000000  1.0
  Al  Al25  1  0.12677550  0.56303884  0.75000000  1.0
  Al  Al26  1  0.56373766  0.43696116  0.25000000  1.0
  Al  Al27  1  0.43626234  0.56303884  0.75000000  1.0
  Al  Al28  1  0.99929433  0.99858966  0.25000000  1.0
  Al  Al29  1  0.00070567  0.00141034  0.75000000  1.0
  Re  Re30  1  0.50000000  0.00000000  0.00000000  1.0
  Re  Re31  1  0.50000000  0.00000000  0.50000000  1.0
  Re  Re32  1  0.00000000  0.00000000  0.00000000  1.0
  Re  Re33  1  0.00000000  0.00000000  0.50000000  1.0
  Pd  Pd34  1  0.00000000  0.50000000  0.00000000  1.0
  Pd  Pd35  1  0.50000000  0.50000000  0.00000000  1.0
  Pd  Pd36  1  0.00000000  0.50000000  0.50000000  1.0
  Pd  Pd37  1  0.50000000  0.50000000  0.50000000  1.0

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