Yb5Sm3(Si4Mo3)4

High-Entropy Materials HEA

MP-ID: mp-3292164 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Yb5Sm3(Si4Mo3)4

MP-ID

mp-3292164

Elements

Sites

Density

7.9484

g/cm³

Volume

609.39

Å³

Cell a

6.7301

Cell b

6.9741

Cell c

12.9835

α Angle

90.01

β Angle

89.96

γ Angle

89.96

Space Group

Point Group

Crystal System

Triclinic

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
6.81	12.9835	1.5	(0,0,1)
13.64	6.4917	1.3	(0,0,2)
14.42	6.1445	1.5	(0,1,-1)
14.42	6.1432	2.6	(0,1,1)
18.31	4.8445	6.3	(1,1,0)
18.33	4.8412	6.6	(1,-1,0)
19.56	4.5384	1.0	(1,1,-1)
19.57	4.5352	1.7	(1,-1,-1)
22.90	3.8830	13.5	(1,1,2)
22.91	3.8821	11.4	(1,1,-2)
22.91	3.8820	11.7	(1,-1,2)
22.92	3.8797	13.8	(1,-1,-2)
24.20	3.6777	43.5	(0,1,-3)
24.21	3.6769	43.4	(0,1,3)
25.55	3.4870	24.3	(0,2,0)
26.49	3.3650	39.5	(2,0,0)
27.38	3.2569	1.3	(2,0,-1)
27.48	3.2459	78.5	(0,0,4)
27.63	3.2279	10.1	(1,1,3)
27.64	3.2275	8.1	(1,-1,3)
27.64	3.2271	9.0	(1,1,-3)
27.66	3.2255	7.3	(1,-1,-3)
28.83	3.0970	9.3	(1,2,0)
28.84	3.0953	9.5	(1,-2,0)

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Energy Properties

Formation Energy/atom

-0.67656

eV/atom

Energy/atom

-20.81794

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.8179

eV/atom

Volume/atom

16.93

Å³

c/a Ratio

1.9292

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0047

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2079

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0422

J/mol·K

Ω Parameter

1.1182

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.302%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3854

smaller = more stable mixing

VEC

6.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.778

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8713

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfibs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292164

Reference Citation

The crystal structure and related material properties of Yb5Sm3(Si4Mo3)4 were obtained from the Materials Project database (MP-ID: mp-3292164, 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_Yb5Sm3(Si4Mo3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73004524
_cell_length_b   6.97407619
_cell_length_c   12.98348473
_cell_angle_alpha   90.01484677
_cell_angle_beta   89.96479300
_cell_angle_gamma   89.96135921
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb5Sm3(Si4Mo3)4
_chemical_formula_sum   'Yb5 Sm3 Si16 Mo12'
_cell_volume   609.39059515
_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
  Yb  Yb0  1  0.49927917  0.33472787  0.09102403  1.0
  Yb  Yb1  1  0.99871028  0.16622536  0.40655042  1.0
  Yb  Yb2  1  0.50041279  0.66710321  0.59346751  1.0
  Yb  Yb3  1  0.00059187  0.83270638  0.90659001  1.0
  Yb  Yb4  1  0.50121226  0.66602044  0.90908658  1.0
  Sm  Sm5  1  0.99872641  0.83169962  0.59468544  1.0
  Sm  Sm6  1  0.50093643  0.33280671  0.40672281  1.0
  Sm  Sm7  1  0.00157653  0.16727768  0.09166531  1.0
  Si  Si8  1  0.65528098  0.04165547  0.54619318  1.0
  Si  Si9  1  0.15764222  0.46168027  0.95315317  1.0
  Si  Si10  1  0.34597733  0.95633252  0.04549617  1.0
  Si  Si11  1  0.84508547  0.54142695  0.45348729  1.0
  Si  Si12  1  0.34205415  0.95499912  0.45392807  1.0
  Si  Si13  1  0.84235716  0.54533283  0.04495868  1.0
  Si  Si14  1  0.65617021  0.04098613  0.95303767  1.0
  Si  Si15  1  0.15739387  0.45444121  0.54628523  1.0
  Si  Si16  1  0.53501251  0.37148388  0.75049999  1.0
  Si  Si17  1  0.03659232  0.13102585  0.75144188  1.0
  Si  Si18  1  0.46375799  0.63283300  0.24810277  1.0
  Si  Si19  1  0.96387024  0.86808774  0.25067367  1.0
  Si  Si20  1  0.79928497  0.62175295  0.75213394  1.0
  Si  Si21  1  0.30569099  0.87589409  0.75291372  1.0
  Si  Si22  1  0.19701961  0.37833207  0.24902489  1.0
  Si  Si23  1  0.69628896  0.12175799  0.24934872  1.0
  Mo  Mo24  1  0.83443229  0.32960999  0.62681108  1.0
  Mo  Mo25  1  0.33443087  0.17183990  0.87372603  1.0
  Mo  Mo26  1  0.16504089  0.67088059  0.12568331  1.0
  Mo  Mo27  1  0.66585408  0.82985084  0.37390873  1.0
  Mo  Mo28  1  0.16610781  0.66983176  0.37260684  1.0
  Mo  Mo29  1  0.66706554  0.82998013  0.12676953  1.0
  Mo  Mo30  1  0.83442577  0.32896991  0.87284807  1.0
  Mo  Mo31  1  0.33377816  0.16988832  0.62763082  1.0
  Mo  Mo32  1  0.66214937  0.01052631  0.75035049  1.0
  Mo  Mo33  1  0.16314412  0.49159206  0.74985912  1.0
  Mo  Mo34  1  0.33614748  0.99251586  0.25039706  1.0
  Mo  Mo35  1  0.83649891  0.50792799  0.24893776  1.0

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