K3Sm(PPt3)8

High-Entropy Materials HEA

MP-ID: mp-3295586 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

K3Sm(PPt3)8

MP-ID

mp-3295586

Elements

Sites

Density

14.0264

g/cm³

Volume

615.31

Å³

Cell a

8.5055

Cell b

8.5055

Cell c

8.5055

α Angle

90.05

β Angle

89.95

γ Angle

89.95

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

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
10.40	8.5055	6.8	(1,0,0)
14.72	6.0168	2.9	(1,1,0)
14.74	6.0117	3.5	(1,0,-1)
18.06	4.9120	78.0	(1,1,1)
18.08	4.9065	28.2	(1,-1,-1)
20.89	4.2527	4.1	(2,0,0)
23.38	3.8051	10.0	(2,1,0)
23.39	3.8025	5.2	(2,0,-1)
25.64	3.4738	2.3	(2,1,1)
25.65	3.4728	1.4	(2,1,-1)
31.54	2.8362	56.5	(2,2,1)
31.56	2.8352	35.0	(2,1,-2)
31.58	2.8330	41.3	(2,-1,-2)
34.97	2.5655	51.8	(3,1,1)
34.99	2.5647	100.0	(3,1,-1)
35.01	2.5631	46.4	(3,-1,-1)
36.59	2.4560	3.5	(2,2,2)
36.63	2.4532	2.8	(2,-2,-2)
38.13	2.3599	35.0	(3,2,0)
38.17	2.3581	22.7	(3,0,-2)
39.63	2.2742	36.3	(3,2,1)
39.64	2.2739	49.0	(3,2,-1)
39.65	2.2730	44.9	(3,1,-2)
39.68	2.2717	34.3	(3,-1,-2)

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Energy Properties

Formation Energy/atom

-0.56971

eV/atom

Energy/atom

-38.22276

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.2228

eV/atom

Volume/atom

17.09

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0105

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.667

Element Family

5d-TM

Solute Fraction

0.333

Interstitial Fraction

0.222

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9112

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5754

J/mol·K

Ω Parameter

1.7149

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.992%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4288

smaller = more stable mixing

VEC

8.028

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

6.611

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6573

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfndi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295586

Reference Citation

The crystal structure and related material properties of K3Sm(PPt3)8 were obtained from the Materials Project database (MP-ID: mp-3295586, 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_K3Sm(PPt3)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.50547092
_cell_length_b   8.50547092
_cell_length_c   8.50547092
_cell_angle_alpha   90.04874108
_cell_angle_beta   89.95125892
_cell_angle_gamma   89.95125892
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3Sm(PPt3)8
_chemical_formula_sum   'K3 Sm1 P8 Pt24'
_cell_volume   615.31091753
_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
  K  K0  1  0.50000000  0.00000000  0.50000000  1.0
  K  K1  1  0.00000000  0.50000000  0.50000000  1.0
  K  K2  1  0.00000000  0.00000000  0.00000000  1.0
  Sm  Sm3  1  0.50000000  0.50000000  0.00000000  1.0
  P  P4  1  0.80734137  0.30077583  0.19330218  1.0
  P  P5  1  0.19388155  0.80611845  0.30611845  1.0
  P  P6  1  0.69922417  0.69330218  0.69265863  1.0
  P  P7  1  0.30669782  0.19265863  0.80077583  1.0
  P  P8  1  0.19265863  0.69922417  0.80669782  1.0
  P  P9  1  0.80611845  0.19388155  0.69388155  1.0
  P  P10  1  0.30077583  0.30669782  0.30734137  1.0
  P  P11  1  0.69330218  0.80734137  0.19922417  1.0
  Pt  Pt12  1  0.42118182  0.83782162  0.15137365  1.0
  Pt  Pt13  1  0.57803416  0.34836315  0.33378229  1.0
  Pt  Pt14  1  0.07757462  0.15865721  0.65479912  1.0
  Pt  Pt15  1  0.92543729  0.65686030  0.84528402  1.0
  Pt  Pt16  1  0.16621771  0.42196584  0.84836315  1.0
  Pt  Pt17  1  0.34862635  0.57881818  0.33782162  1.0
  Pt  Pt18  1  0.65471598  0.07456271  0.15686030  1.0
  Pt  Pt19  1  0.84520088  0.92242538  0.65865721  1.0
  Pt  Pt20  1  0.84134279  0.15479912  0.42242538  1.0
  Pt  Pt21  1  0.34313970  0.34528402  0.57456271  1.0
  Pt  Pt22  1  0.16217838  0.65137365  0.07881818  1.0
  Pt  Pt23  1  0.65163685  0.83378229  0.92196584  1.0
  Pt  Pt24  1  0.57881818  0.16217838  0.84862635  1.0
  Pt  Pt25  1  0.42196584  0.65163685  0.66621771  1.0
  Pt  Pt26  1  0.92242538  0.84134279  0.34520088  1.0
  Pt  Pt27  1  0.07456271  0.34313970  0.15471598  1.0
  Pt  Pt28  1  0.83378229  0.57803416  0.15163685  1.0
  Pt  Pt29  1  0.65137365  0.42118182  0.66217838  1.0
  Pt  Pt30  1  0.34528402  0.92543729  0.84313970  1.0
  Pt  Pt31  1  0.15479912  0.07757462  0.34134279  1.0
  Pt  Pt32  1  0.15865721  0.84520088  0.57757462  1.0
  Pt  Pt33  1  0.65686030  0.65471598  0.42543729  1.0
  Pt  Pt34  1  0.83782162  0.34862635  0.92118182  1.0
  Pt  Pt35  1  0.34836315  0.16621771  0.07803416  1.0

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