Y2Zr3Si4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294676 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Y2Zr3Si4

MP-ID

mp-3294676

Elements

Sites

Density

5.1513

g/cm³

Volume

363.50

Å³

Cell a

7.3277

Cell b

7.1147

Cell c

7.3299

α Angle

72.03

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

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
12.70	6.9724	8.1	(0,0,1)
17.56	5.0512	2.4	(1,0,1)
17.84	4.9717	3.6	(1,1,0)
19.44	4.5667	3.4	(1,1,1)
24.23	3.6735	13.1	(1,1,-1)
24.29	3.6638	5.5	(2,0,0)
25.47	3.4975	2.8	(0,2,1)
25.55	3.4862	18.4	(0,0,2)
27.50	3.2433	10.5	(2,0,1)
27.69	3.2220	35.2	(2,1,0)
27.72	3.2177	8.5	(1,1,2)
28.27	3.1564	37.8	(1,2,1)
28.35	3.1481	13.7	(1,0,2)
28.77	3.1035	10.4	(2,1,1)
29.07	3.0721	13.1	(1,2,0)
30.62	2.9197	36.0	(0,2,2)
32.27	2.7738	34.1	(2,1,-1)
32.79	2.7312	12.5	(0,2,-1)
33.03	2.7123	32.8	(1,2,2)
34.61	2.5916	35.6	(1,1,-2)
35.04	2.5611	92.9	(2,1,2)
35.06	2.5593	100.0	(1,2,-1)
35.48	2.5299	38.4	(2,2,1)
35.55	2.5256	79.3	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.94442

eV/atom

Energy/atom

-16.94126

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.9413

eV/atom

Volume/atom

20.19

Å³

c/a Ratio

1.0003

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

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 · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8200

J/mol·K

Ω Parameter

0.2826

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.147%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3077

smaller = more stable mixing

VEC

3.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-58.013

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9656

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.482

Family

Si-rich Multi-Component

Matrix Element

Si · 0.444

Related Tasks

Related computation task IDs (1)

aaahflui

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294676

Reference Citation

The crystal structure and related material properties of Y2Zr3Si4 were obtained from the Materials Project database (MP-ID: mp-3294676, 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_Y2Zr3Si4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.32766446
_cell_length_b   7.11473270
_cell_length_c   7.32990766
_cell_angle_alpha   72.03126464
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2Zr3Si4
_chemical_formula_sum   'Y4 Zr6 Si8'
_cell_volume   363.50125984
_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
  Y  Y0  1  0.17251240  0.92528839  0.19290920  1.0
  Y  Y1  1  0.32748760  0.42528839  0.19290920  1.0
  Y  Y2  1  0.82748760  0.07471161  0.80709080  1.0
  Y  Y3  1  0.67251240  0.57471161  0.80709080  1.0
  Zr  Zr4  1  0.81914880  0.25073650  0.25288660  1.0
  Zr  Zr5  1  0.31914880  0.24926350  0.74711340  1.0
  Zr  Zr6  1  0.18085120  0.74926350  0.74711340  1.0
  Zr  Zr7  1  0.68085120  0.75073650  0.25288660  1.0
  Zr  Zr8  1  0.50000000  0.00000000  0.50000000  1.0
  Zr  Zr9  1  0.00000000  0.50000000  0.50000000  1.0
  Si  Si10  1  0.53183246  0.12803634  0.08129136  1.0
  Si  Si11  1  0.37831983  0.62647673  0.49243901  1.0
  Si  Si12  1  0.87831983  0.87352327  0.50756099  1.0
  Si  Si13  1  0.03183246  0.37196366  0.91870864  1.0
  Si  Si14  1  0.12168017  0.12647673  0.49243901  1.0
  Si  Si15  1  0.62168017  0.37352327  0.50756099  1.0
  Si  Si16  1  0.96816754  0.62803634  0.08129136  1.0
  Si  Si17  1  0.46816754  0.87196366  0.91870864  1.0

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