Nd3Al12(OsPt)2

High-Entropy Materials HEA

MP-ID: mp-3293640 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Nd3Al12(OsPt)2

MP-ID

mp-3293640

Elements

Sites

Density

7.7182

g/cm³

Volume

657.11

Å³

Cell a

8.9143

Cell b

8.8613

Cell c

9.5868

α Angle

90.00

β Angle

90.00

γ Angle

119.80

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
14.72	6.0200	9.5	(1,0,1)
14.77	5.9982	20.4	(1,-1,1)
18.51	4.7934	30.3	(0,0,2)
19.92	4.4570	2.7	(2,-1,0)
20.04	4.4306	1.4	(1,-2,0)
23.00	3.8676	37.1	(2,0,0)
23.13	3.8446	70.4	(2,-2,0)
24.82	3.5867	19.6	(2,0,1)
24.95	3.5684	18.0	(2,-2,1)
24.95	3.5684	18.0	(0,2,1)
27.32	3.2640	2.0	(2,-1,2)
27.32	3.2640	2.0	(1,1,2)
27.41	3.2536	1.4	(1,-2,2)
29.68	3.0100	98.7	(2,0,2)
29.79	2.9991	100.0	(2,-2,2)
29.79	2.9991	100.0	(0,2,2)
30.26	2.9535	3.2	(1,0,3)
30.29	2.9509	7.1	(1,-1,3)
30.60	2.9212	6.2	(3,-1,0)
30.68	2.9137	2.1	(3,-2,0)
30.68	2.9137	2.1	(1,2,0)
30.82	2.9013	6.7	(2,-3,0)
34.79	2.5784	1.9	(3,0,0)
35.01	2.5631	1.6	(3,-3,0)

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Energy Properties

Formation Energy/atom

-0.83280

eV/atom

Energy/atom

-20.72675

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.7268

eV/atom

Volume/atom

17.29

Å³

c/a Ratio

1.0754

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

0.3338

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.829%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3396

smaller = more stable mixing

VEC

4.263

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.682

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7615

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkgm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293640

Reference Citation

The crystal structure and related material properties of Nd3Al12(OsPt)2 were obtained from the Materials Project database (MP-ID: mp-3293640, 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(OsPt)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.91429141
_cell_length_b   8.86124919
_cell_length_c   9.58675156
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.80337172
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3Al12(OsPt)2
_chemical_formula_sum   'Nd6 Al24 Os4 Pt4'
_cell_volume   657.11437560
_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  0.18726248  0.38169998  0.25000000  1.0
  Nd  Nd1  1  0.81273752  0.61830002  0.75000000  1.0
  Nd  Nd2  1  0.62065120  0.81032560  0.25000000  1.0
  Nd  Nd3  1  0.37934880  0.18967440  0.75000000  1.0
  Nd  Nd4  1  0.18726248  0.80556350  0.25000000  1.0
  Nd  Nd5  1  0.81273752  0.19443650  0.75000000  1.0
  Al  Al6  1  0.32842716  0.66421408  0.02210730  1.0
  Al  Al7  1  0.67157284  0.33578592  0.97789270  1.0
  Al  Al8  1  0.67157284  0.33578592  0.52210730  1.0
  Al  Al9  1  0.32842716  0.66421408  0.47789270  1.0
  Al  Al10  1  0.15906583  0.32725785  0.57508596  1.0
  Al  Al11  1  0.84093417  0.67274215  0.42491404  1.0
  Al  Al12  1  0.67595928  0.83797964  0.57503912  1.0
  Al  Al13  1  0.84093417  0.67274215  0.07508596  1.0
  Al  Al14  1  0.32404072  0.16202036  0.42496088  1.0
  Al  Al15  1  0.15906583  0.32725785  0.92491404  1.0
  Al  Al16  1  0.15906583  0.83180797  0.57508596  1.0
  Al  Al17  1  0.32404072  0.16202036  0.07503912  1.0
  Al  Al18  1  0.84093417  0.16819203  0.42491404  1.0
  Al  Al19  1  0.67595928  0.83797964  0.92496088  1.0
  Al  Al20  1  0.84093417  0.16819203  0.07508596  1.0
  Al  Al21  1  0.15906583  0.83180797  0.92491404  1.0
  Al  Al22  1  0.56450206  0.12886057  0.25000000  1.0
  Al  Al23  1  0.43549794  0.87113943  0.75000000  1.0
  Al  Al24  1  0.87373554  0.43686777  0.25000000  1.0
  Al  Al25  1  0.12626446  0.56313223  0.75000000  1.0
  Al  Al26  1  0.56450206  0.43564150  0.25000000  1.0
  Al  Al27  1  0.43549794  0.56435850  0.75000000  1.0
  Al  Al28  1  0.99610816  0.99805358  0.25000000  1.0
  Al  Al29  1  0.00389184  0.00194642  0.75000000  1.0
  Os  Os30  1  0.00000000  0.50000000  0.00000000  1.0
  Os  Os31  1  0.00000000  0.50000000  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
  Pt  Pt34  1  0.50000000  0.00000000  0.00000000  1.0
  Pt  Pt35  1  0.50000000  0.00000000  0.50000000  1.0
  Pt  Pt36  1  0.50000000  0.50000000  0.00000000  1.0
  Pt  Pt37  1  0.50000000  0.50000000  0.50000000  1.0

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