YbSm3(BeSi3)2

High-Entropy Materials HEA

MP-ID: mp-3252371 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

YbSm3(BeSi3)2

MP-ID

mp-3252371

Elements

Sites

Density

5.9472

g/cm³

Volume

226.35

Å³

Cell a

8.0151

Cell b

7.8660

Cell c

5.7717

α Angle

70.07

β Angle

67.32

γ Angle

42.61

Space Group

F222

Point Group

222

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
16.72	5.3031	1.1	(1,0,0)
21.03	4.2237	28.8	(1,0,1)
26.16	3.4064	52.7	(1,0,-1)
26.16	3.4059	26.3	(2,2,0)
33.81	2.6515	100.0	(2,0,0)
33.81	2.6513	50.1	(1,2,-1)
42.82	2.1119	16.4	(2,0,2)
46.15	1.9668	13.1	(0,2,2)
46.16	1.9665	13.2	(3,2,-1)
46.16	1.9665	13.2	(3,4,1)
50.87	1.7949	17.6	(3,0,1)
50.87	1.7948	8.8	(0,2,-2)
51.24	1.7830	6.1	(1,-2,-1)
51.24	1.7828	6.0	(4,2,0)
51.24	1.7828	6.0	(2,4,0)
53.82	1.7032	7.5	(2,0,-2)
53.83	1.7030	3.8	(4,4,0)
58.42	1.5796	10.3	(3,0,-1)
58.42	1.5796	10.3	(1,4,1)
58.43	1.5794	10.3	(3,4,-1)
64.77	1.4393	9.5	(2,-2,0)
64.78	1.4392	14.3	(5,2,1)
64.78	1.4392	4.8	(5,4,3)
66.40	1.4079	1.3	(3,0,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.71572

eV/atom

Energy/atom

-16.30295

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.3030

eV/atom

Volume/atom

18.86

Å³

c/a Ratio

0.7201

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

2.4852

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.909%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3349

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.141

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbff

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252371

Reference Citation

The crystal structure and related material properties of YbSm3(BeSi3)2 were obtained from the Materials Project database (MP-ID: mp-3252371, 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_YbSm3(BeSi3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.01505017
_cell_length_b   7.86603189
_cell_length_c   5.77171259
_cell_angle_alpha   70.07362112
_cell_angle_beta   67.31694514
_cell_angle_gamma   42.60945195
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbSm3(BeSi3)2
_chemical_formula_sum   'Yb1 Sm3 Be2 Si6'
_cell_volume   226.34784375
_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  0.75000100  0.74999900  0.75000000  1.0
  Sm  Sm1  1  0.25000000  0.25000000  0.25000100  1.0
  Sm  Sm2  1  0.24550139  0.75449861  0.24550239  1.0
  Sm  Sm3  1  0.75449861  0.24550239  0.75449961  1.0
  Be  Be4  1  0.66622120  0.66622220  0.33377880  1.0
  Be  Be5  1  0.33377780  0.33377880  0.66622220  1.0
  Si  Si6  1  0.82300504  0.34917403  0.17129687  1.0
  Si  Si7  1  0.82795202  0.82795202  0.17204898  1.0
  Si  Si8  1  0.65652507  0.17129687  0.34917403  1.0
  Si  Si9  1  0.34917403  0.82300504  0.65652607  1.0
  Si  Si10  1  0.17204798  0.17204898  0.82795302  1.0
  Si  Si11  1  0.17129587  0.65652607  0.82300504  1.0

Get direct link