Sm7ThInPd24

High-Entropy Materials HEA

MP-ID: mp-3292914 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Sm7ThInPd24

MP-ID

mp-3292914

Elements

Sites

Density

10.9624

g/cm³

Volume

598.85

Å³

Cell a

8.4290

Cell b

8.4290

Cell c

8.4290

α Angle

89.90

β Angle

89.90

γ Angle

89.90

Space Group

R3m

Point Group

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
21.08	4.2145	1.3	(2,0,0)
29.96	2.9827	6.1	(2,2,0)
30.01	2.9775	6.0	(2,0,-2)
31.85	2.8096	3.3	(2,2,-1)
33.61	2.6669	1.7	(3,1,0)
36.88	2.4375	33.3	(2,2,2)
36.97	2.4318	100.0	(2,2,-2)
38.48	2.3397	3.5	(3,2,0)
38.54	2.3359	3.6	(3,0,-2)
40.02	2.2530	1.6	(3,2,-1)
40.06	2.2508	1.6	(3,-1,-2)
42.92	2.1072	73.0	(4,0,0)
44.23	2.0477	2.1	(3,2,2)
44.33	2.0435	4.4	(3,2,-2)
44.35	2.0426	1.8	(3,-2,-2)
45.62	1.9885	1.1	(4,1,1)
45.71	1.9850	1.3	(3,0,-3)
48.25	1.8861	1.7	(4,2,0)
48.32	1.8835	1.7	(4,0,-2)
50.72	1.8001	1.2	(3,3,2)
50.82	1.7966	1.2	(3,3,-2)
50.85	1.7958	1.2	(3,2,-3)
62.25	1.4913	20.7	(4,4,0)
62.37	1.4887	20.8	(4,0,-4)

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Energy Properties

Formation Energy/atom

-0.88091

eV/atom

Energy/atom

-26.79713

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.7971

eV/atom

Volume/atom

18.15

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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 · 0.727

Element Family

4d-TM

Solute Fraction

0.273

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7724

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.4220

J/mol·K

Ω Parameter

9.6301

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.692%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4337

smaller = more stable mixing

VEC

8.697

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.128

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5572

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjeo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292914

Reference Citation

The crystal structure and related material properties of Sm7ThInPd24 were obtained from the Materials Project database (MP-ID: mp-3292914, 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_Sm7ThInPd24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.42895248
_cell_length_b   8.42895248
_cell_length_c   8.42895248
_cell_angle_alpha   89.89972235
_cell_angle_beta   89.89972235
_cell_angle_gamma   89.89972235
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm7ThInPd24
_chemical_formula_sum   'Sm7 Th1 In1 Pd24'
_cell_volume   598.85106040
_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  0.74826489  0.74826489  0.74826489  1.0
  Sm  Sm1  1  0.74850910  0.74850910  0.25116155  1.0
  Sm  Sm2  1  0.74850910  0.25116155  0.74850910  1.0
  Sm  Sm3  1  0.25140343  0.25140343  0.74959000  1.0
  Sm  Sm4  1  0.25140343  0.74959000  0.25140343  1.0
  Sm  Sm5  1  0.25116155  0.74850910  0.74850910  1.0
  Sm  Sm6  1  0.74959000  0.25140343  0.25140343  1.0
  Th  Th7  1  0.25275696  0.25275696  0.25275696  1.0
  In  In8  1  0.99832403  0.99832403  0.99832403  1.0
  Pd  Pd9  1  0.26619427  0.49957890  0.00176815  1.0
  Pd  Pd10  1  0.73377177  0.49960155  0.99988178  1.0
  Pd  Pd11  1  0.00176815  0.26619427  0.49957890  1.0
  Pd  Pd12  1  0.49957890  0.26619427  0.00176815  1.0
  Pd  Pd13  1  0.99988178  0.73377177  0.49960155  1.0
  Pd  Pd14  1  0.49960155  0.73377177  0.99988178  1.0
  Pd  Pd15  1  0.49957890  0.00176815  0.26619427  1.0
  Pd  Pd16  1  0.26619427  0.00176815  0.49957890  1.0
  Pd  Pd17  1  0.49960155  0.99988178  0.73377177  1.0
  Pd  Pd18  1  0.73377177  0.99988178  0.49960155  1.0
  Pd  Pd19  1  0.00176815  0.49957890  0.26619427  1.0
  Pd  Pd20  1  0.99988178  0.49960155  0.73377177  1.0
  Pd  Pd21  1  0.25536115  0.49976158  0.49976158  1.0
  Pd  Pd22  1  0.74541923  0.49973275  0.49973275  1.0
  Pd  Pd23  1  0.49976158  0.25536115  0.49976158  1.0
  Pd  Pd24  1  0.49973275  0.74541923  0.49973275  1.0
  Pd  Pd25  1  0.49976158  0.49976158  0.25536115  1.0
  Pd  Pd26  1  0.49973275  0.49973275  0.74541923  1.0
  Pd  Pd27  1  0.31123740  0.00052394  0.00052394  1.0
  Pd  Pd28  1  0.68703751  0.99969694  0.99969694  1.0
  Pd  Pd29  1  0.00052394  0.31123740  0.00052394  1.0
  Pd  Pd30  1  0.99969694  0.68703751  0.99969694  1.0
  Pd  Pd31  1  0.00052394  0.00052394  0.31123740  1.0
  Pd  Pd32  1  0.99969694  0.99969694  0.68703751  1.0

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