Tb3Yb5(Si4Mo3)4

High-Entropy Materials HEA

MP-ID: mp-3296917 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Tb3Yb5(Si4Mo3)4

MP-ID

mp-3296917

Elements

Sites

Density

8.1132

g/cm³

Volume

602.27

Å³

Cell a

6.7041

Cell b

6.9388

Cell c

12.9471

α Angle

89.96

β Angle

89.97

γ Angle

89.93

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
13.68	6.4736	1.9	(0,0,2)
14.48	6.1177	3.7	(0,1,1)
14.49	6.1140	2.4	(0,1,-1)
18.39	4.8242	6.9	(1,1,0)
18.41	4.8185	7.2	(1,-1,0)
19.66	4.5160	1.2	(1,-1,-1)
22.98	3.8699	13.0	(1,1,2)
23.00	3.8665	11.8	(1,1,-2)
23.01	3.8654	12.8	(1,-1,-2)
23.01	3.8651	12.2	(1,-1,2)
24.28	3.6659	45.4	(0,1,3)
24.30	3.6635	44.3	(0,1,-3)
25.68	3.4694	25.3	(0,2,0)
26.59	3.3520	40.7	(2,0,0)
27.49	3.2446	1.1	(2,0,-1)
27.56	3.2368	78.7	(0,0,4)
27.72	3.2180	9.8	(1,1,3)
27.75	3.2150	8.8	(1,1,-3)
27.75	3.2149	7.8	(1,-1,-3)
27.75	3.2146	8.5	(1,-1,3)
28.96	3.0827	9.8	(1,2,0)
28.99	3.0797	9.1	(1,-2,0)
29.20	3.0588	15.4	(0,2,2)
29.21	3.0570	17.1	(0,2,-2)

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Energy Properties

Formation Energy/atom

-0.70563

eV/atom

Energy/atom

-20.97147

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.9715

eV/atom

Volume/atom

16.73

Å³

c/a Ratio

1.9312

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0021

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

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

1.1316

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.294%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3955

smaller = more stable mixing

VEC

6.472

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)

aaahfpcn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296917

Reference Citation

The crystal structure and related material properties of Tb3Yb5(Si4Mo3)4 were obtained from the Materials Project database (MP-ID: mp-3296917, 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_Tb3Yb5(Si4Mo3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.70406544
_cell_length_b   6.93875486
_cell_length_c   12.94711158
_cell_angle_alpha   89.95798801
_cell_angle_beta   89.96630745
_cell_angle_gamma   89.93199450
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Yb5(Si4Mo3)4
_chemical_formula_sum   'Tb3 Yb5 Si16 Mo12'
_cell_volume   602.27131989
_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
  Tb  Tb0  1  0.99920156  0.83027768  0.59456563  1.0
  Tb  Tb1  1  0.50048327  0.33165561  0.40624558  1.0
  Tb  Tb2  1  0.00070079  0.16845538  0.09280473  1.0
  Yb  Yb3  1  0.49868118  0.33536726  0.09079874  1.0
  Yb  Yb4  1  0.99850438  0.16664531  0.40717826  1.0
  Yb  Yb5  1  0.50062710  0.66743707  0.59270154  1.0
  Yb  Yb6  1  0.00085029  0.83209088  0.90706393  1.0
  Yb  Yb7  1  0.50111248  0.66626801  0.90935860  1.0
  Si  Si8  1  0.65750255  0.04147507  0.54527586  1.0
  Si  Si9  1  0.15769768  0.45967276  0.95405106  1.0
  Si  Si10  1  0.34361186  0.95770795  0.04583246  1.0
  Si  Si11  1  0.84277237  0.54129585  0.45399789  1.0
  Si  Si12  1  0.34123343  0.95682579  0.45437467  1.0
  Si  Si13  1  0.84247757  0.54390908  0.04547643  1.0
  Si  Si14  1  0.65755476  0.04126455  0.95410273  1.0
  Si  Si15  1  0.15851230  0.45626394  0.54524140  1.0
  Si  Si16  1  0.53510299  0.37195053  0.75022342  1.0
  Si  Si17  1  0.03621949  0.12848073  0.75028903  1.0
  Si  Si18  1  0.46404812  0.63195255  0.24901465  1.0
  Si  Si19  1  0.96423382  0.86986452  0.25040550  1.0
  Si  Si20  1  0.79932842  0.62440586  0.75143049  1.0
  Si  Si21  1  0.30428607  0.87321747  0.75184419  1.0
  Si  Si22  1  0.19783135  0.37497824  0.24957572  1.0
  Si  Si23  1  0.69700794  0.12601144  0.24948662  1.0
  Mo  Mo24  1  0.83427804  0.32989248  0.62617818  1.0
  Mo  Mo25  1  0.33403433  0.17061463  0.87333832  1.0
  Mo  Mo26  1  0.16552144  0.67013673  0.12609893  1.0
  Mo  Mo27  1  0.66662718  0.83085146  0.37421297  1.0
  Mo  Mo28  1  0.16604180  0.66970256  0.37329363  1.0
  Mo  Mo29  1  0.66732838  0.83145592  0.12699950  1.0
  Mo  Mo30  1  0.83526699  0.32844280  0.87281475  1.0
  Mo  Mo31  1  0.33389800  0.16961633  0.62650862  1.0
  Mo  Mo32  1  0.66257419  0.00900982  0.74977140  1.0
  Mo  Mo33  1  0.16274301  0.49167768  0.74933755  1.0
  Mo  Mo34  1  0.33591939  0.99462526  0.25055166  1.0
  Mo  Mo35  1  0.83618350  0.50650379  0.24955836  1.0

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