Sm2Ni2AsPt6

High-Entropy Materials HEA

MP-ID: mp-3252711 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Sm2Ni2AsPt6

MP-ID

mp-3252711

Elements

Sites

Density

14.4592

g/cm³

Volume

191.05

Å³

Cell a

8.6035

Cell b

8.6035

Cell c

4.2496

α Angle

90.00

β Angle

90.00

γ Angle

142.60

Space Group

Amm2

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
10.86	8.1494	21.4	(1,-1,0)
16.97	5.2254	11.8	(1,0,0)
20.90	4.2496	1.1	(0,0,1)
21.81	4.0747	28.1	(2,-2,0)
22.98	3.8709	3.1	(2,-1,0)
27.05	3.2969	2.7	(1,0,1)
27.05	3.2969	2.7	(0,1,1)
30.39	2.9411	38.8	(2,-2,1)
31.26	2.8617	12.0	(2,-1,1)
31.89	2.8064	31.7	(3,-2,0)
32.46	2.7583	11.8	(1,1,0)
32.97	2.7165	2.5	(3,-3,0)
34.32	2.6127	3.2	(2,0,0)
38.44	2.3418	59.8	(3,-2,1)
38.44	2.3418	59.8	(2,-3,1)
38.93	2.3137	100.0	(1,1,1)
39.37	2.2888	19.8	(3,-3,1)
39.45	2.2842	15.8	(3,-1,0)
39.45	2.2842	15.8	(1,-3,0)
40.53	2.2257	15.3	(2,0,1)
42.12	2.1451	2.6	(4,-3,0)
42.12	2.1451	2.6	(3,-4,0)
42.55	2.1248	62.7	(0,0,2)
44.04	2.0560	1.5	(1,-1,2)

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Energy Properties

Formation Energy/atom

-0.84313

eV/atom

Energy/atom

-37.84887

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.8489

eV/atom

Volume/atom

17.37

Å³

c/a Ratio

0.4939

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

Pt · 0.545

Element Family

5d-TM

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1685

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7151

J/mol·K

Ω Parameter

8.6748

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.155%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4153

smaller = more stable mixing

VEC

8.636

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.983

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8429

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbsh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252711

Reference Citation

The crystal structure and related material properties of Sm2Ni2AsPt6 were obtained from the Materials Project database (MP-ID: mp-3252711, 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_Sm2Ni2AsPt6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.60349040
_cell_length_b   8.60348961
_cell_length_c   4.24956175
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   142.60141043
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2Ni2AsPt6
_chemical_formula_sum   'Sm2 Ni2 As1 Pt6'
_cell_volume   191.04557850
_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
  Sm  Sm0  1  0.62283531  0.37112526  0.50000000  1.0
  Sm  Sm1  1  0.37112526  0.62283531  0.50000000  1.0
  Ni  Ni2  1  0.10052225  0.87799582  0.00000000  1.0
  Ni  Ni3  1  0.87799582  0.10052225  0.00000000  1.0
  As  As4  1  0.23209855  0.23209855  0.00000000  1.0
  Pt  Pt5  1  0.49028901  0.98684858  0.00000000  1.0
  Pt  Pt6  1  0.98684858  0.49028901  0.00000000  1.0
  Pt  Pt7  1  0.18681876  0.80111868  0.50000000  1.0
  Pt  Pt8  1  0.80111868  0.18681876  0.50000000  1.0
  Pt  Pt9  1  0.98711072  0.98711072  0.50000000  1.0
  Pt  Pt10  1  0.65683307  0.65683307  0.00000000  1.0

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