Yb7Sc(Si4Mo3)4

High-Entropy Materials HEA

MP-ID: mp-3292184 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Yb7Sc(Si4Mo3)4

MP-ID

mp-3292184

Elements

Sites

Density

7.9916

g/cm³

Volume

593.62

Å³

Cell a

6.6715

Cell b

6.8800

Cell c

12.9331

α Angle

89.82

β Angle

90.00

γ Angle

89.88

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
6.83	12.9330	24.6	(0,0,1)
12.87	6.8800	7.3	(0,1,0)
13.27	6.6714	6.8	(1,0,0)
13.69	6.4665	6.1	(0,0,2)
14.56	6.0818	9.6	(0,1,1)
14.60	6.0662	1.3	(0,1,-1)
14.94	5.9292	5.8	(1,0,-1)
14.94	5.9289	5.5	(1,0,1)
18.51	4.7945	7.4	(1,1,0)
18.55	4.7844	7.4	(1,-1,0)
18.80	4.7192	3.6	(0,1,2)
18.86	4.7047	3.7	(0,1,-2)
19.11	4.6434	3.4	(1,0,-2)
19.11	4.6431	3.5	(1,0,2)
19.73	4.4986	3.7	(1,1,1)
19.76	4.4924	1.5	(1,1,-1)
19.77	4.4905	3.5	(1,-1,-1)
19.80	4.4840	6.6	(1,-1,1)
20.60	4.3110	2.9	(0,0,3)
23.07	3.8553	24.1	(1,1,2)
23.10	3.8502	24.7	(1,-1,-2)
23.12	3.8475	6.6	(1,1,-2)
23.15	3.8421	5.8	(1,-1,2)
24.33	3.6582	40.3	(0,1,3)

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Energy Properties

Formation Energy/atom

-0.71377

eV/atom

Energy/atom

-20.72344

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.7234

eV/atom

Volume/atom

16.49

Å³

c/a Ratio

1.9386

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0087

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

1.1446

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5161

J/mol·K

Ω Parameter

0.9335

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.962%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3848

smaller = more stable mixing

VEC

6.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.171

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahficm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292184

Reference Citation

The crystal structure and related material properties of Yb7Sc(Si4Mo3)4 were obtained from the Materials Project database (MP-ID: mp-3292184, 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_Yb7Sc(Si4Mo3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67145449
_cell_length_b   6.88004124
_cell_length_c   12.93306423
_cell_angle_alpha   89.82271558
_cell_angle_beta   90.00379329
_cell_angle_gamma   89.87961325
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb7Sc(Si4Mo3)4
_chemical_formula_sum   'Yb7 Sc1 Si16 Mo12'
_cell_volume   593.62196875
_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  0.49837012  0.33474462  0.09046723  1.0
  Yb  Yb1  1  0.99822260  0.16568545  0.40881109  1.0
  Yb  Yb2  1  0.50141952  0.66575234  0.59131447  1.0
  Yb  Yb3  1  0.00047404  0.83117387  0.90879753  1.0
  Yb  Yb4  1  0.49996081  0.66702325  0.90974820  1.0
  Yb  Yb5  1  0.00149731  0.83268170  0.59122281  1.0
  Yb  Yb6  1  0.49872306  0.33439400  0.40825151  1.0
  Sc  Sc7  1  0.99906169  0.17375947  0.09666814  1.0
  Si  Si8  1  0.65774090  0.04284659  0.54506893  1.0
  Si  Si9  1  0.15736278  0.45370353  0.95709086  1.0
  Si  Si10  1  0.33590104  0.96179653  0.04530779  1.0
  Si  Si11  1  0.84258392  0.54361544  0.45447341  1.0
  Si  Si12  1  0.34305415  0.95670284  0.45435188  1.0
  Si  Si13  1  0.84296172  0.53909411  0.04525529  1.0
  Si  Si14  1  0.66064275  0.04202797  0.95697772  1.0
  Si  Si15  1  0.15763584  0.45659475  0.54501091  1.0
  Si  Si16  1  0.53642145  0.37417520  0.75081606  1.0
  Si  Si17  1  0.03608414  0.12266091  0.74986421  1.0
  Si  Si18  1  0.46377539  0.62859335  0.24860882  1.0
  Si  Si19  1  0.96451390  0.87656781  0.24769815  1.0
  Si  Si20  1  0.80069771  0.62752674  0.75056895  1.0
  Si  Si21  1  0.30133199  0.86971247  0.75037816  1.0
  Si  Si22  1  0.19825100  0.37000669  0.24926380  1.0
  Si  Si23  1  0.69922182  0.13133815  0.24895883  1.0
  Mo  Mo24  1  0.83645168  0.32929593  0.62819981  1.0
  Mo  Mo25  1  0.33575668  0.16926174  0.87300925  1.0
  Mo  Mo26  1  0.16450322  0.66955902  0.12594257  1.0
  Mo  Mo27  1  0.66530148  0.83096576  0.37106387  1.0
  Mo  Mo28  1  0.16345692  0.67071861  0.37052061  1.0
  Mo  Mo29  1  0.66635574  0.83288291  0.12593025  1.0
  Mo  Mo30  1  0.83812842  0.32645827  0.87417635  1.0
  Mo  Mo31  1  0.33655415  0.16936443  0.62797372  1.0
  Mo  Mo32  1  0.66209512  0.00889843  0.75090081  1.0
  Mo  Mo33  1  0.16158748  0.48800301  0.75078352  1.0
  Mo  Mo34  1  0.33602413  0.99405538  0.24814793  1.0
  Mo  Mo35  1  0.83787236  0.50835770  0.24837655  1.0

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