Nd3Al12(OsPd)2

High-Entropy Materials HEA

MP-ID: mp-3295226 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Nd3Al12(OsPd)2

MP-ID

mp-3295226

Elements

Sites

Density

6.7917

g/cm³

Volume

660.04

Å³

Cell a

8.8770

Cell b

8.9331

Cell c

9.5911

α Angle

90.00

β Angle

90.00

γ Angle

119.79

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
11.41	7.7524	13.9	(0,1,0)
14.69	6.0292	7.3	(0,1,1)
14.75	6.0062	15.8	(1,-1,1)
18.50	4.7955	7.1	(0,0,2)
19.88	4.4664	2.1	(1,-2,0)
21.79	4.0783	5.2	(0,1,2)
22.94	3.8762	13.7	(0,2,0)
23.09	3.8519	25.4	(2,-2,0)
24.77	3.5938	15.4	(0,2,1)
24.91	3.5744	28.0	(2,-2,1)
27.29	3.2684	3.2	(1,-2,2)
27.38	3.2574	9.0	(2,-1,2)
29.63	3.0146	49.4	(0,2,2)
29.75	3.0031	100.0	(2,-2,2)
30.24	2.9556	2.5	(0,1,3)
30.27	2.9528	5.8	(1,-1,3)
30.54	2.9275	4.9	(1,-3,0)
30.62	2.9196	12.1	(2,-3,0)
30.76	2.9066	5.4	(3,-2,0)
34.94	2.5679	2.5	(3,-3,0)
35.94	2.4987	7.5	(1,-3,2)
35.99	2.4952	6.4	(0,3,1)
36.14	2.4856	8.1	(3,-2,2)
36.21	2.4805	14.4	(3,-3,1)

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Energy Properties

Formation Energy/atom

-0.73304

eV/atom

Energy/atom

-17.62413

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.6241

eV/atom

Volume/atom

17.37

Å³

c/a Ratio

1.0804

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

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

0.3267

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.934%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3251

smaller = more stable mixing

VEC

4.263

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.857

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7615

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmpm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295226

Reference Citation

The crystal structure and related material properties of Nd3Al12(OsPd)2 were obtained from the Materials Project database (MP-ID: mp-3295226, 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(OsPd)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.87701590
_cell_length_b   8.93310347
_cell_length_c   9.59106224
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.79252135
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3Al12(OsPd)2
_chemical_formula_sum   'Nd6 Al24 Os4 Pd4'
_cell_volume   660.04096076
_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  0.18937431  0.37874862  0.25000000  1.0
  Nd  Nd1  1  0.81062569  0.62125138  0.75000000  1.0
  Nd  Nd2  1  0.61751495  0.81304604  0.25000000  1.0
  Nd  Nd3  1  0.38248505  0.18695396  0.75000000  1.0
  Nd  Nd4  1  0.19553009  0.81304604  0.25000000  1.0
  Nd  Nd5  1  0.80446991  0.18695396  0.75000000  1.0
  Al  Al6  1  0.33555904  0.67111909  0.01909664  1.0
  Al  Al7  1  0.66444096  0.32888091  0.98090336  1.0
  Al  Al8  1  0.66444096  0.32888091  0.51909664  1.0
  Al  Al9  1  0.33555904  0.67111909  0.48090336  1.0
  Al  Al10  1  0.16164621  0.32329143  0.57654729  1.0
  Al  Al11  1  0.83835379  0.67670857  0.42345271  1.0
  Al  Al12  1  0.67336860  0.84184905  0.57593445  1.0
  Al  Al13  1  0.83835379  0.67670857  0.07654729  1.0
  Al  Al14  1  0.32663140  0.15815095  0.42406555  1.0
  Al  Al15  1  0.16164621  0.32329143  0.92345271  1.0
  Al  Al16  1  0.16848045  0.84184905  0.57593445  1.0
  Al  Al17  1  0.32663140  0.15815095  0.07593445  1.0
  Al  Al18  1  0.83151955  0.15815095  0.42406555  1.0
  Al  Al19  1  0.67336860  0.84184905  0.92406555  1.0
  Al  Al20  1  0.83151955  0.15815095  0.07593445  1.0
  Al  Al21  1  0.16848045  0.84184905  0.92406555  1.0
  Al  Al22  1  0.56336423  0.12672845  0.25000000  1.0
  Al  Al23  1  0.43663577  0.87327155  0.75000000  1.0
  Al  Al24  1  0.87224183  0.43629659  0.25000000  1.0
  Al  Al25  1  0.12775817  0.56370341  0.75000000  1.0
  Al  Al26  1  0.56405476  0.43629659  0.25000000  1.0
  Al  Al27  1  0.43594524  0.56370341  0.75000000  1.0
  Al  Al28  1  0.00179885  0.00359870  0.25000000  1.0
  Al  Al29  1  0.99820115  0.99640130  0.75000000  1.0
  Os  Os30  1  0.50000000  0.00000000  0.00000000  1.0
  Os  Os31  1  0.50000000  0.00000000  0.50000000  1.0
  Os  Os32  1  0.00000000  0.00000000  0.00000000  1.0
  Os  Os33  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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