Y3SiTe2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3201993 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Y3SiTe2

MP-ID

mp-3201993

Elements

Sites

Density

5.4190

g/cm³

Volume

168.54

Å³

Cell a

7.5126

Cell b

7.5126

Cell c

7.5126

α Angle

147.03

β Angle

132.56

γ Angle

58.99

Space Group

Immm

Point Group

mmm

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
13.54	6.5391	4.3	(1,1,-1)
16.15	5.4869	5.8	(1,0,0)
21.93	4.0539	8.1	(1,0,-1)
27.28	3.2695	3.4	(2,2,-2)
29.04	3.0750	18.2	(1,1,-2)
29.30	3.0482	100.0	(2,1,-2)
29.56	3.0223	52.1	(1,-1,1)
32.64	2.7435	1.2	(2,0,0)
37.10	2.4230	4.3	(2,-1,0)
37.46	2.4005	12.1	(3,2,-2)
40.65	2.2194	2.3	(3,1,-1)
41.43	2.1797	15.7	(3,3,-3)
42.10	2.1462	54.8	(1,2,-3)
42.10	2.1462	18.3	(0,3,-2)
42.40	2.1320	19.1	(1,-1,-1)
51.15	1.7858	1.2	(3,1,-3)
51.71	1.7679	16.3	(4,2,-2)
52.12	1.7549	3.5	(0,2,-3)
52.53	1.7421	20.2	(0,0,2)
57.76	1.5962	3.4	(4,1,-1)
57.84	1.5941	6.7	(3,2,-4)
60.19	1.5375	1.4	(2,2,-4)
60.77	1.5241	9.9	(4,2,-4)
61.35	1.5112	6.3	(2,-2,2)

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Energy Properties

Formation Energy/atom

-1.42209

eV/atom

Energy/atom

-21.51359

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.5136

eV/atom

Volume/atom

28.09

Å³

c/a Ratio

1.0000

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

Shared across all datasets

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.167

High-Entropy Alloy Features

HEA

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

0.8624

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.032%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4121

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.861

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

TRA

ROM Blended-Feature Radar

Rating & Classification

Related Tasks

Related computation task IDs (1)

aaahaerp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201993

Reference Citation

The crystal structure and related material properties of Y3SiTe2 were obtained from the Materials Project database (MP-ID: mp-3201993, 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_Y3SiTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.51259165
_cell_length_b   7.51259148
_cell_length_c   7.51259167
_cell_angle_alpha   147.02765448
_cell_angle_beta   132.55609215
_cell_angle_gamma   58.98616584
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3SiTe2
_chemical_formula_sum   'Y3 Si1 Te2'
_cell_volume   168.53577747
_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  0.85541495  0.35541495  0.50000000  1.0
  Y  Y1  1  0.50000000  0.00000000  0.50000000  1.0
  Y  Y2  1  0.14458505  0.64458505  0.50000000  1.0
  Si  Si3  1  0.00000000  0.00000000  0.00000000  1.0
  Te  Te4  1  0.67337484  0.67337484  0.00000000  1.0
  Te  Te5  1  0.32662516  0.32662516  1.00000000  1.0

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