Y3SiSe2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202910 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Y3SiSe2

MP-ID

mp-3202910

Elements

Sites

Density

5.1204

g/cm³

Volume

146.82

Å³

Cell a

7.1322

Cell b

7.1322

Cell c

7.1322

α Angle

146.55

β Angle

132.20

γ Angle

59.60

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
14.31	6.1892	3.1	(1,1,-1)
16.93	5.2367	5.5	(0,1,-1)
22.83	3.8959	3.1	(0,1,0)
22.83	3.8959	3.1	(1,0,-1)
26.54	3.3581	8.6	(1,2,-2)
26.64	3.3465	9.1	(1,-1,0)
28.85	3.0946	3.1	(2,2,-2)
30.36	2.9437	5.0	(0,2,-1)
30.36	2.9437	5.0	(2,0,-1)
30.73	2.9099	93.1	(1,2,-1)
30.73	2.9099	93.1	(2,1,-2)
30.95	2.8897	92.6	(1,-1,1)
38.80	2.3210	1.6	(1,-2,1)
38.80	2.3210	1.6	(2,-1,0)
39.60	2.2757	5.5	(2,3,-3)
42.82	2.1121	2.1	(1,3,-3)
43.89	2.0631	32.6	(3,3,-3)
44.13	2.0523	33.9	(1,-1,-1)
44.17	2.0505	33.3	(0,3,-2)
44.17	2.0505	100.0	(2,1,0)
52.08	1.7562	1.0	(2,4,-3)
52.08	1.7562	1.0	(3,3,-4)
52.24	1.7511	1.3	(0,3,-1)
52.24	1.7511	1.3	(3,0,-2)

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Energy Properties

Formation Energy/atom

-1.75389

eV/atom

Energy/atom

-18.14350

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.1435

eV/atom

Volume/atom

24.47

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

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

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

0.8161

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.763%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5973

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

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.465

Family

Interstitial Alloy

Matrix Element

Y · 0.500

Related Tasks

Related computation task IDs (1)

aaahagaw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202910

Reference Citation

The crystal structure and related material properties of Y3SiSe2 were obtained from the Materials Project database (MP-ID: mp-3202910, 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_Y3SiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.13217905
_cell_length_b   7.13218002
_cell_length_c   7.13217917
_cell_angle_alpha   146.55377492
_cell_angle_beta   132.19719558
_cell_angle_gamma   59.59640879
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3SiSe2
_chemical_formula_sum   'Y3 Si1 Se2'
_cell_volume   146.81767482
_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  0.84278913  0.34278913  0.50000000  1.0
  Y  Y1  1  0.50000000  0.00000000  0.50000000  1.0
  Y  Y2  1  0.15721087  0.65721087  0.50000000  1.0
  Si  Si3  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se4  1  0.66912721  0.66912721  1.00000000  1.0
  Se  Se5  1  0.33087279  0.33087279  0.00000000  1.0

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