YbSm(Re2Si)4

High-Entropy Materials HEA

MP-ID: mp-3295124 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

YbSm(Re2Si)4

MP-ID

mp-3295124

Elements

Sites

Density

14.2252

g/cm³

Volume

224.76

Å³

Cell a

7.3578

Cell b

7.3578

Cell c

4.1529

α Angle

90.00

β Angle

90.00

γ Angle

91.39

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
12.03	7.3556	2.3	(1,0,0)
16.84	5.2654	25.3	(1,-1,0)
17.25	5.1392	29.3	(1,1,0)
24.20	3.6778	7.8	(2,0,0)
24.62	3.6163	3.0	(1,0,1)
26.84	3.3219	4.2	(2,-1,0)
27.35	3.2607	57.0	(1,-1,1)
27.37	3.2581	2.0	(2,1,0)
27.62	3.2301	51.6	(1,1,1)
34.58	2.5941	98.6	(2,-1,1)
34.92	2.5696	2.3	(2,2,0)
35.00	2.5634	89.8	(2,1,1)
38.42	2.3432	66.8	(3,-1,0)
39.00	2.3093	60.2	(3,1,0)
40.57	2.2236	82.9	(2,-2,1)
41.32	2.1852	100.0	(2,2,1)
42.83	2.1113	2.5	(3,0,1)
43.59	2.0764	84.6	(0,0,2)
43.88	2.0633	13.8	(3,-2,0)
44.39	2.0407	54.7	(3,-1,1)
44.91	2.0183	41.9	(3,1,1)
44.93	2.0176	8.9	(3,2,0)
47.04	1.9317	3.8	(1,-1,2)
47.21	1.9252	4.6	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.52217

eV/atom

Energy/atom

-37.71090

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.7109

eV/atom

Volume/atom

16.05

Å³

c/a Ratio

0.5644

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

Re · 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

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

17.9419

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.218%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2680

smaller = more stable mixing

VEC

6.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.287

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmlo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295124

Reference Citation

The crystal structure and related material properties of YbSm(Re2Si)4 were obtained from the Materials Project database (MP-ID: mp-3295124, 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_YbSm(Re2Si)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.35775158
_cell_length_b   7.35775158
_cell_length_c   4.15288906
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   91.38965664
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbSm(Re2Si)4
_chemical_formula_sum   'Yb1 Sm1 Re8 Si4'
_cell_volume   224.75678961
_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  0.50000000  0.50000000  0.00000000  1.0
  Sm  Sm1  1  0.00000000  0.00000000  0.50000000  1.0
  Re  Re2  1  0.59102986  0.16103572  0.50000000  1.0
  Re  Re3  1  0.40897014  0.83896428  0.50000000  1.0
  Re  Re4  1  0.09963247  0.34514515  0.00000000  1.0
  Re  Re5  1  0.90036753  0.65485485  0.00000000  1.0
  Re  Re6  1  0.16103572  0.59102986  0.50000000  1.0
  Re  Re7  1  0.83896428  0.40897014  0.50000000  1.0
  Re  Re8  1  0.34514515  0.09963247  0.00000000  1.0
  Re  Re9  1  0.65485485  0.90036753  0.00000000  1.0
  Si  Si10  1  0.70268575  0.70268575  0.50000000  1.0
  Si  Si11  1  0.29731425  0.29731425  0.50000000  1.0
  Si  Si12  1  0.21256149  0.78743851  0.00000000  1.0
  Si  Si13  1  0.78743851  0.21256149  0.00000000  1.0

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