Sm2H(Pd2Pt)2

High-Entropy Materials HEA

MP-ID: mp-3249693 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

Sm2H(Pd2Pt)2

MP-ID

mp-3249693

Elements

Sites

Density

12.7643

g/cm³

Volume

145.39

Å³

Cell a

5.9051

Cell b

5.9051

Cell c

5.9003

α Angle

60.03

β Angle

60.03

γ Angle

59.86

Space Group

Imm2

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
18.40	4.8212	12.3	(0,0,1)
21.25	4.1816	1.2	(1,1,0)
21.31	4.1694	2.2	(1,0,1)
30.27	2.9525	2.0	(1,0,-1)
35.62	2.5206	2.5	(1,1,-1)
35.71	2.5141	4.8	(1,-1,1)
37.30	2.4106	100.0	(0,0,2)
37.34	2.4085	99.2	(2,0,0)
43.27	2.0908	33.1	(2,2,0)
43.41	2.0847	65.1	(2,0,2)
47.47	1.9153	2.3	(2,0,-1)
47.49	1.9145	1.2	(1,1,3)
57.40	1.6054	1.4	(2,0,3)
62.96	1.4763	43.0	(2,0,-2)
63.02	1.4751	10.7	(2,2,4)
63.11	1.4732	10.5	(2,-2,0)
75.43	1.2603	12.7	(2,2,-2)
75.45	1.2600	6.3	(4,2,0)
75.45	1.2600	6.3	(2,4,0)
75.59	1.2579	25.1	(2,0,4)
75.66	1.2570	12.3	(2,-2,-2)
75.66	1.2570	12.3	(2,-2,2)
79.53	1.2053	11.0	(0,0,4)
79.61	1.2043	10.8	(4,0,0)

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Energy Properties

Formation Energy/atom

-0.84454

eV/atom

Energy/atom

-29.48212

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.4821

eV/atom

Volume/atom

16.15

Å³

c/a Ratio

0.9992

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

Pd · 0.444

Element Family

4d-TM

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2730

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5840

J/mol·K

Ω Parameter

2.0983

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.171%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4389

smaller = more stable mixing

VEC

8.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.901

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxgf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249693

Reference Citation

The crystal structure and related material properties of Sm2H(Pd2Pt)2 were obtained from the Materials Project database (MP-ID: mp-3249693, 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_Sm2H(Pd2Pt)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.90508701
_cell_length_b   5.90508665
_cell_length_c   5.90026951
_cell_angle_alpha   60.02698152
_cell_angle_beta   60.02698353
_cell_angle_gamma   59.86112248
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2H(Pd2Pt)2
_chemical_formula_sum   'Sm2 H1 Pd4 Pt2'
_cell_volume   145.38786706
_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  0.25111224  0.25111224  0.26013040  1.0
  Sm  Sm1  1  0.74888776  0.74888776  0.76235388  1.0
  H  H2  1  0.50000000  0.50000000  0.41324043  1.0
  Pd  Pd3  1  0.75184286  0.75184286  0.26043606  1.0
  Pd  Pd4  1  0.24815714  0.24815714  0.76412178  1.0
  Pd  Pd5  1  0.75241662  0.24758338  0.76279610  1.0
  Pd  Pd6  1  0.24758338  0.75241662  0.76279610  1.0
  Pt  Pt7  1  0.75966343  0.24033657  0.25706213  1.0
  Pt  Pt8  1  0.24033657  0.75966343  0.25706213  1.0

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