Yb2BeSi3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3247515 · Space group: Fmmm (#69)

Materials Project API

Basic Information

Formula

Yb2BeSi3

MP-ID

mp-3247515

Elements

Sites

Density

6.4250

g/cm³

Volume

227.10

Å³

Cell a

8.0138

Cell b

7.8302

Cell c

5.7989

α Angle

70.23

β Angle

66.85

γ Angle

42.92

Space Group

Fmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
20.78	4.2741	32.4	(1,0,1)
26.27	3.3929	54.8	(1,0,-1)
26.29	3.3894	27.3	(2,2,0)
33.73	2.6574	100.0	(2,0,0)
33.75	2.6557	50.0	(3,2,1)
42.29	2.1371	16.5	(2,0,2)
46.33	1.9596	12.8	(0,2,2)
46.38	1.9575	12.8	(3,2,-1)
46.38	1.9575	12.8	(3,4,1)
50.47	1.8083	18.8	(3,0,1)
50.49	1.8077	4.7	(4,2,2)
50.49	1.8077	4.7	(0,2,-2)
51.29	1.7813	3.3	(1,-2,-1)
51.29	1.7813	3.3	(1,2,3)
51.34	1.7798	6.6	(4,2,0)
51.34	1.7798	6.6	(4,4,2)
54.06	1.6964	3.9	(2,0,-2)
54.06	1.6964	3.9	(2,4,2)
54.12	1.6947	3.9	(4,4,0)
58.54	1.5768	5.1	(3,0,-1)
58.54	1.5768	15.4	(1,0,-3)
58.60	1.5754	10.2	(5,4,1)
64.52	1.4443	9.4	(2,-2,0)
64.56	1.4435	4.7	(5,2,1)

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Energy Properties

Formation Energy/atom

-0.58967

eV/atom

Energy/atom

-17.87601

eV/atom

Energy above Hull

0.0028

eV/atom

Uncorrected Energy

-17.8760

eV/atom

Volume/atom

18.92

Å³

c/a Ratio

0.7236

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

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

2.0117

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.654%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3578

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.141

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.463

Family

Interstitial Alloy

Matrix Element

Si · 0.500

Related Tasks

Related computation task IDs (1)

aaahcual

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247515

Reference Citation

The crystal structure and related material properties of Yb2BeSi3 were obtained from the Materials Project database (MP-ID: mp-3247515, 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_Yb2BeSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.01375511
_cell_length_b   7.83018056
_cell_length_c   5.79890557
_cell_angle_alpha   70.22884515
_cell_angle_beta   66.85225091
_cell_angle_gamma   42.91890922
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2BeSi3
_chemical_formula_sum   'Yb4 Be2 Si6'
_cell_volume   227.09906463
_cell_formula_units_Z   2
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  0.25000000  0.25000000  0.25000100  1.0
  Yb  Yb1  1  0.24279186  0.75720814  0.24279286  1.0
  Yb  Yb2  1  0.75720814  0.24279286  0.75720914  1.0
  Yb  Yb3  1  0.75000100  0.74999900  0.75000000  1.0
  Be  Be4  1  0.66643977  0.66644077  0.33356023  1.0
  Be  Be5  1  0.33355923  0.33356023  0.66644077  1.0
  Si  Si6  1  0.82585529  0.34623919  0.17414571  1.0
  Si  Si7  1  0.82808507  0.82808507  0.17191593  1.0
  Si  Si8  1  0.65376081  0.17414571  0.34623919  1.0
  Si  Si9  1  0.34623919  0.82585529  0.65376181  1.0
  Si  Si10  1  0.17191493  0.17191593  0.82808607  1.0
  Si  Si11  1  0.17414471  0.65376181  0.82585529  1.0

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