SmHo3(SiAu2)8

High-Entropy Materials HEA

MP-ID: mp-3296244 · Space group: P-4m2 (#115)

Materials Project API

Basic Information

Formula

SmHo3(SiAu2)8

MP-ID

mp-3296244

Elements

Sites

Density

13.0712

g/cm³

Volume

510.86

Å³

Cell a

4.3286

Cell b

4.3286

Cell c

27.2653

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4m2

Point Group

-42m

Crystal System

Tetragonal

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
12.99	6.8163	17.2	(0,0,4)
20.78	4.2750	1.1	(1,0,1)
21.54	4.1256	1.1	(1,0,2)
22.75	3.9080	1.2	(1,0,3)
24.36	3.6541	1.2	(1,0,4)
26.15	3.4082	1.9	(0,0,8)
26.29	3.3903	1.4	(1,0,5)
28.48	3.1342	1.2	(1,0,6)
29.92	2.9864	4.6	(1,1,2)
30.88	2.8954	1.2	(1,0,7)
33.46	2.6778	1.1	(1,0,8)
35.36	2.5386	100.0	(1,1,6)
36.19	2.4820	1.1	(1,0,9)
39.67	2.2721	15.8	(0,0,12)
41.73	2.1643	36.1	(2,0,0)
43.89	2.0628	4.0	(2,0,4)
44.50	2.0359	9.0	(1,1,10)
49.92	1.8270	1.4	(2,0,8)
53.80	1.7041	1.5	(0,0,16)
58.94	1.5671	20.2	(2,0,12)
60.50	1.5304	12.2	(2,2,0)
62.17	1.4932	1.4	(2,2,4)
69.20	1.3576	13.7	(1,1,18)
70.31	1.3389	2.7	(2,0,16)

Get direct link

Energy Properties

Formation Energy/atom

-0.48025

eV/atom

Energy/atom

-36.47762

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.4776

eV/atom

Volume/atom

18.24

Å³

c/a Ratio

6.2989

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

Au · 0.571

Element Family

5d-TM

Solute Fraction

0.429

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0360

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6136

J/mol·K

Ω Parameter

1.2704

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.500%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4790

smaller = more stable mixing

VEC

8.821

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.034

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7473

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfocq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296244

Reference Citation

The crystal structure and related material properties of SmHo3(SiAu2)8 were obtained from the Materials Project database (MP-ID: mp-3296244, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_SmHo3(SiAu2)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.32858161
_cell_length_b   4.32858161
_cell_length_c   27.26528911
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmHo3(SiAu2)8
_chemical_formula_sum   'Sm1 Ho3 Si8 Au16'
_cell_volume   510.85932665
_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  0.50000000  0.50000000  0.50000000  1.0
  Ho  Ho1  1  0.00000000  0.50000000  0.75067629  1.0
  Ho  Ho2  1  0.50000000  0.00000000  0.24932371  1.0
  Ho  Ho3  1  0.50000000  0.50000000  0.00000000  1.0
  Si  Si4  1  0.00000000  0.00000000  0.95774662  1.0
  Si  Si5  1  0.00000000  0.00000000  0.45721827  1.0
  Si  Si6  1  0.50000000  0.00000000  0.79297347  1.0
  Si  Si7  1  0.50000000  0.00000000  0.70821098  1.0
  Si  Si8  1  0.00000000  0.50000000  0.20702653  1.0
  Si  Si9  1  0.00000000  0.50000000  0.29178902  1.0
  Si  Si10  1  0.00000000  0.00000000  0.04225338  1.0
  Si  Si11  1  0.00000000  0.00000000  0.54278173  1.0
  Au  Au12  1  0.50000000  0.00000000  0.08515104  1.0
  Au  Au13  1  0.50000000  0.50000000  0.66530745  1.0
  Au  Au14  1  0.50000000  0.50000000  0.83601567  1.0
  Au  Au15  1  0.00000000  0.50000000  0.08551895  1.0
  Au  Au16  1  0.50000000  0.00000000  0.91448105  1.0
  Au  Au17  1  0.00000000  0.00000000  0.66537682  1.0
  Au  Au18  1  0.00000000  0.50000000  0.41247231  1.0
  Au  Au19  1  0.50000000  0.50000000  0.33469255  1.0
  Au  Au20  1  0.50000000  0.00000000  0.41286380  1.0
  Au  Au21  1  0.00000000  0.00000000  0.33462318  1.0
  Au  Au22  1  0.00000000  0.00000000  0.16399480  1.0
  Au  Au23  1  0.50000000  0.00000000  0.58752769  1.0
  Au  Au24  1  0.00000000  0.00000000  0.83600520  1.0
  Au  Au25  1  0.50000000  0.50000000  0.16398433  1.0
  Au  Au26  1  0.00000000  0.50000000  0.58713620  1.0
  Au  Au27  1  0.00000000  0.50000000  0.91484896  1.0

Get direct link