Sr3Yb(BeSi3)2

High-Entropy Materials HEA

MP-ID: mp-3247120 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

Sr3Yb(BeSi3)2

MP-ID

mp-3247120

Elements

Sites

Density

4.0585

g/cm³

Volume

254.67

Å³

Cell a

8.3042

Cell b

7.9726

Cell c

6.1075

α Angle

70.88

β Angle

65.11

γ Angle

44.02

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
12.83	6.9000	4.6	(1,1,0)
16.01	5.5357	4.8	(0,0,1)
16.01	5.5357	14.5	(1,1,1)
19.21	4.6205	23.9	(1,0,1)
22.26	3.9940	4.9	(0,1,1)
23.17	3.8393	5.2	(2,1,1)
24.32	3.6603	7.3	(2,1,0)
25.77	3.4567	49.8	(1,0,-1)
25.82	3.4500	24.6	(2,2,0)
31.80	2.8137	2.9	(2,1,2)
32.34	2.7678	100.0	(2,0,0)
32.34	2.7678	33.3	(0,2,0)
32.39	2.7644	66.7	(3,2,1)
35.69	2.5157	2.5	(1,2,2)
35.77	2.5106	2.5	(3,2,0)
36.88	2.4374	4.4	(3,2,2)
38.99	2.3103	27.1	(2,0,2)
39.17	2.3000	1.2	(3,3,0)
39.65	2.2731	3.0	(1,1,-2)
39.65	2.2731	1.0	(1,3,0)
40.34	2.2360	1.0	(2,0,-1)
40.34	2.2360	1.0	(2,3,2)
45.35	1.9998	1.6	(2,1,3)
45.42	1.9970	17.4	(0,2,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.44562

eV/atom

Energy/atom

-12.38603

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.3860

eV/atom

Volume/atom

21.22

Å³

c/a Ratio

0.7355

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

2.3655

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.341%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4100

smaller = more stable mixing

VEC

4.000

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)

aaahctlg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247120

Reference Citation

The crystal structure and related material properties of Sr3Yb(BeSi3)2 were obtained from the Materials Project database (MP-ID: mp-3247120, 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_Sr3Yb(BeSi3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.30420992
_cell_length_b   7.97259415
_cell_length_c   6.10747009
_cell_angle_alpha   70.87664055
_cell_angle_beta   65.10567946
_cell_angle_gamma   44.01767894
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3Yb(BeSi3)2
_chemical_formula_sum   'Sr3 Yb1 Be2 Si6'
_cell_volume   254.67058780
_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
  Sr  Sr0  1  0.25000000  0.25000000  0.25000100  1.0
  Sr  Sr1  1  0.24293321  0.75706679  0.24293421  1.0
  Sr  Sr2  1  0.75706679  0.24293421  0.75706779  1.0
  Yb  Yb3  1  0.75000100  0.74999900  0.75000000  1.0
  Be  Be4  1  0.66677873  0.66677973  0.33322127  1.0
  Be  Be5  1  0.33322027  0.33322127  0.66677973  1.0
  Si  Si6  1  0.82260720  0.35088350  0.16771072  1.0
  Si  Si7  1  0.82713976  0.82713976  0.17286124  1.0
  Si  Si8  1  0.65879958  0.16771072  0.35088350  1.0
  Si  Si9  1  0.35088350  0.82260720  0.65880058  1.0
  Si  Si10  1  0.17286024  0.17286124  0.82714076  1.0
  Si  Si11  1  0.16770972  0.65880058  0.82260720  1.0

Get direct link