Sm6Sb7AsPd16

High-Entropy Materials HEA

MP-ID: mp-3295038 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Sm6Sb7AsPd16

MP-ID

mp-3295038

Elements

Sites

Density

10.1349

g/cm³

Volume

578.71

Å³

Cell a

9.3539

Cell b

9.3539

Cell c

9.3539

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
11.59	7.6374	2.8	(1,1,1)
13.39	6.6142	1.5	(1,1,0)
26.96	3.3071	5.2	(2,2,0)
29.43	3.0348	1.4	(3,2,2)
30.21	2.9580	6.8	(3,2,1)
33.18	2.7002	2.1	(3,3,2)
33.18	2.7002	10.6	(2,3,3)
35.25	2.5458	51.4	(3,3,3)
38.50	2.3385	100.0	(4,2,2)
38.50	2.3385	20.0	(0,2,-2)
40.34	2.2360	13.1	(4,3,2)
40.93	2.2047	8.7	(4,3,3)
43.26	2.0916	8.9	(4,3,1)
44.93	2.0173	8.8	(4,4,3)
45.48	1.9943	5.2	(4,4,2)
47.63	1.9094	1.3	(4,4,4)
47.63	1.9094	1.3	(0,4,0)
49.19	1.8524	2.9	(5,3,3)
53.18	1.7222	1.3	(5,4,4)
53.18	1.7222	5.6	(5,1,3)
55.58	1.6536	9.5	(4,4,0)
56.98	1.6161	2.6	(5,5,3)
57.45	1.6042	1.5	(5,5,4)
59.27	1.5590	9.5	(6,3,3)

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Energy Properties

Formation Energy/atom

-0.92325

eV/atom

Energy/atom

-25.60380

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.6038

eV/atom

Volume/atom

19.29

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.8530

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001470

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.533

Element Family

4d-TM

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1101

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2293

J/mol·K

Ω Parameter

4.0039

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.137%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3988

smaller = more stable mixing

VEC

7.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.437

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8008

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmig

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295038

Reference Citation

The crystal structure and related material properties of Sm6Sb7AsPd16 were obtained from the Materials Project database (MP-ID: mp-3295038, 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_Sm6Sb7AsPd16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.35390237
_cell_length_b   9.35390187
_cell_length_c   9.35390205
_cell_angle_alpha   59.99999590
_cell_angle_beta   59.99999768
_cell_angle_gamma   59.99999667
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm6Sb7AsPd16
_chemical_formula_sum   'Sm6 Sb7 As1 Pd16'
_cell_volume   578.71325565
_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  0.71843033  0.28156967  0.28156967  1.0
  Sm  Sm1  1  0.28156967  0.71843033  0.71843033  1.0
  Sm  Sm2  1  0.28156967  0.71843033  0.28156967  1.0
  Sm  Sm3  1  0.71843033  0.28156967  0.71843033  1.0
  Sm  Sm4  1  0.28156967  0.28156967  0.71843033  1.0
  Sm  Sm5  1  0.71843033  0.71843033  0.28156967  1.0
  Sb  Sb6  1  0.00000000  0.00000000  0.00000000  1.0
  Sb  Sb7  1  0.50000000  0.00000000  0.00000000  1.0
  Sb  Sb8  1  0.00000000  0.50000000  0.50000000  1.0
  Sb  Sb9  1  0.00000000  0.50000000  0.00000000  1.0
  Sb  Sb10  1  0.50000000  0.00000000  0.50000000  1.0
  Sb  Sb11  1  0.00000000  0.00000000  0.50000000  1.0
  Sb  Sb12  1  0.50000000  0.50000000  0.00000000  1.0
  As  As13  1  0.50000000  0.50000000  0.50000000  1.0
  Pd  Pd14  1  0.11841660  0.11841660  0.11841660  1.0
  Pd  Pd15  1  0.88158340  0.88158340  0.88158340  1.0
  Pd  Pd16  1  0.11841660  0.11841660  0.64475019  1.0
  Pd  Pd17  1  0.11841660  0.64475019  0.11841660  1.0
  Pd  Pd18  1  0.88158340  0.88158340  0.35524981  1.0
  Pd  Pd19  1  0.88158340  0.35524981  0.88158340  1.0
  Pd  Pd20  1  0.64475019  0.11841660  0.11841660  1.0
  Pd  Pd21  1  0.35524981  0.88158340  0.88158340  1.0
  Pd  Pd22  1  0.33077210  0.33077210  0.33077210  1.0
  Pd  Pd23  1  0.66922790  0.66922790  0.66922790  1.0
  Pd  Pd24  1  0.33077210  0.33077210  0.00768371  1.0
  Pd  Pd25  1  0.33077210  0.00768371  0.33077210  1.0
  Pd  Pd26  1  0.66922790  0.66922790  0.99231629  1.0
  Pd  Pd27  1  0.66922790  0.99231629  0.66922790  1.0
  Pd  Pd28  1  0.00768371  0.33077210  0.33077210  1.0
  Pd  Pd29  1  0.99231629  0.66922790  0.66922790  1.0

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