Y2Al3Si2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9177 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Y2Al3Si2

MP-ID

mp-9177

Elements

Sites

Density

3.9315

g/cm³

Volume

133.02

Å³

Cell a

4.0405

Cell b

5.4655

Cell c

6.6072

α Angle

100.35

β Angle

90.00

γ Angle

111.69

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
13.66	6.4825	17.5	(0,0,1)
17.80	4.9825	1.6	(0,1,0)
20.27	4.3810	14.1	(0,1,-1)
23.76	3.7444	19.9	(1,0,0)
24.55	3.6261	22.5	(0,1,1)
26.61	3.3495	4.5	(1,0,-1)
26.61	3.3495	4.5	(1,-1,1)
27.52	3.2413	12.9	(0,0,2)
28.38	3.1449	45.6	(1,0,1)
29.84	2.9945	11.5	(0,1,-2)
34.97	2.5659	21.5	(1,1,0)
34.97	2.5659	21.5	(1,-2,0)
35.28	2.5438	100.0	(1,0,-2)
35.66	2.5180	19.1	(1,1,-1)
35.66	2.5180	19.1	(1,-2,1)
35.85	2.5046	12.9	(0,1,2)
36.03	2.4925	16.0	(0,2,-1)
36.05	2.4913	20.0	(0,2,0)
38.02	2.3670	6.4	(1,0,2)
39.66	2.2725	18.8	(1,1,1)
39.66	2.2725	18.8	(1,-2,-1)
41.21	2.1905	20.2	(0,2,-2)
41.26	2.1881	4.9	(0,2,1)
41.49	2.1762	3.3	(1,1,-2)

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Energy Properties

Formation Energy/atom

-0.57414

eV/atom

Energy/atom

-11.77000

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.7700

eV/atom

Volume/atom

19.00

Å³

c/a Ratio

1.6353

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

86.100

GPa

G_VRH

65.462

GPa

Young's Modulus E

156.678

GPa

Poisson Ratio ν

0.197

Pugh Ratio K/G

1.315

Vickers Hardness Est.

13.755

GPa

Ductility

Ductile

Anisotropy

0.190

Lame λ

42.459

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.429

Element Family

PostTransition-Noble

Solute Fraction

0.571

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9707

J/mol·K

Ω Parameter

0.3468

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.400%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2582

smaller = more stable mixing

VEC

3.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.109

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.635

Family

Al-rich Multi-Component

Matrix Element

Al · 0.429

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1900

Homogeneous Poisson ν

0.1970

Debye Temperature

502.3

Sound Velocity

4,503.2

m/s

Homogeneity

0.1970

Related Tasks

Related computation task IDs (5)

aaadmjza aaaemigi aaaeulfe aaaezvkq aaafwxga

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9177

Reference Citation

The crystal structure and related material properties of Y2Al3Si2 were obtained from the Materials Project database (MP-ID: mp-9177, 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_Y2Al3Si2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04049484
_cell_length_b   5.46548024
_cell_length_c   6.60722901
_cell_angle_alpha   100.35186011
_cell_angle_beta   90.00000000
_cell_angle_gamma   111.69325633
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2Al3Si2
_chemical_formula_sum   'Y2 Al3 Si2'
_cell_volume   133.01583033
_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
  Y  Y0  1  0.37986776  0.75973652  0.67785840  1.0
  Y  Y1  1  0.62013224  0.24026348  0.32214160  1.0
  Al  Al2  1  0.69441195  0.38882491  0.86815483  1.0
  Al  Al3  1  -0.00000000  -0.00000000  0.00000000  1.0
  Al  Al4  1  0.30558805  0.61117509  0.13184517  1.0
  Si  Si5  1  0.90813158  0.81626215  0.35848890  1.0
  Si  Si6  1  0.09186842  0.18373785  0.64151110  1.0

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