Sm2Ni3PPt5

High-Entropy Materials HEA

MP-ID: mp-3249156 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Sm2Ni3PPt5

MP-ID

mp-3249156

Elements

Sites

Density

13.5225

g/cm³

Volume

182.13

Å³

Cell a

9.0491

Cell b

9.0491

Cell c

3.9338

α Angle

90.00

β Angle

90.00

γ Angle

145.57

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
10.23	8.6437	15.1	(1,-1,0)
17.33	5.1165	3.9	(1,0,0)
17.33	5.1165	3.9	(0,1,0)
22.60	3.9338	30.2	(0,0,1)
22.66	3.9233	3.3	(2,-1,0)
22.66	3.9233	3.3	(1,-2,0)
28.62	3.1186	27.5	(1,0,1)
30.73	2.9091	22.0	(2,-2,1)
30.78	2.9049	2.0	(3,-2,0)
30.78	2.9049	2.0	(2,-3,0)
31.04	2.8812	2.8	(3,-3,0)
32.22	2.7779	26.2	(2,-1,1)
32.22	2.7779	26.2	(1,-2,1)
33.46	2.6783	11.1	(1,1,0)
35.08	2.5583	10.6	(2,0,0)
38.53	2.3368	100.0	(3,-2,1)
38.74	2.3244	13.9	(3,-3,1)
39.59	2.2766	32.5	(3,-1,0)
39.59	2.2766	32.5	(1,-3,0)
40.21	2.2427	5.7	(4,-3,0)
40.76	2.2139	22.5	(1,1,1)
41.80	2.1609	35.2	(4,-4,0)
42.13	2.1446	9.5	(2,0,1)
42.13	2.1446	9.5	(0,2,1)

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Energy Properties

Formation Energy/atom

-0.87887

eV/atom

Energy/atom

-33.77447

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.7745

eV/atom

Volume/atom

16.56

Å³

c/a Ratio

0.4347

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.455

Element Family

5d-TM

Solute Fraction

0.545

Interstitial Fraction

0.091

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2407

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3150

J/mol·K

Ω Parameter

4.7778

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.212%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4067

smaller = more stable mixing

VEC

8.818

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.611

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8950

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwlo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249156

Reference Citation

The crystal structure and related material properties of Sm2Ni3PPt5 were obtained from the Materials Project database (MP-ID: mp-3249156, 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_Sm2Ni3PPt5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.04910858
_cell_length_b   9.04910736
_cell_length_c   3.93376749
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   145.56860050
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2Ni3PPt5
_chemical_formula_sum   'Sm2 Ni3 P1 Pt5'
_cell_volume   182.13386452
_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  0.61788583  0.36367050  0.50000000  1.0
  Sm  Sm1  1  0.36367050  0.61788583  0.50000000  1.0
  Ni  Ni2  1  0.19125672  0.78835922  0.50000000  1.0
  Ni  Ni3  1  0.78835922  0.19125672  0.50000000  1.0
  Ni  Ni4  1  0.00986010  0.00986010  0.50000000  1.0
  P  P5  1  0.22569988  0.22569988  0.00000000  1.0
  Pt  Pt6  1  0.11300881  0.88961681  0.00000000  1.0
  Pt  Pt7  1  0.88961681  0.11300881  0.00000000  1.0
  Pt  Pt8  1  0.48840163  0.98352949  0.00000000  1.0
  Pt  Pt9  1  0.98352949  0.48840163  0.00000000  1.0
  Pt  Pt10  1  0.64231199  0.64231199  0.00000000  1.0

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