YSiAg

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1091398 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

YSiAg

MP-ID

mp-1091398

Elements

Sites

Density

6.2272

g/cm³

Volume

179.88

Å³

Cell a

7.0375

Cell b

7.0375

Cell c

4.1939

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
14.53	6.0947	4.8	(1,0,-1,0)
21.18	4.1939	2.9	(0,0,0,1)
25.31	3.5188	14.0	(2,-1,-1,0)
25.79	3.4549	18.3	(1,0,-1,1)
29.31	3.0473	2.2	(2,0,-2,0)
33.24	2.6956	100.0	(2,-1,-1,1)
36.45	2.4653	61.8	(2,0,-2,1)
39.10	2.3036	58.6	(3,-1,-2,0)
43.14	2.0970	24.6	(0,0,0,2)
44.60	2.0316	11.2	(3,0,-3,0)
44.89	2.0191	10.4	(3,-1,-2,1)
44.89	2.0191	5.2	(3,-2,-1,1)
50.68	1.8013	1.4	(1,1,-2,2)
50.68	1.8013	2.8	(2,-1,-1,2)
54.27	1.6904	2.3	(3,1,-4,0)
54.27	1.6904	4.7	(4,-1,-3,0)
56.74	1.6224	1.0	(2,2,-4,1)
56.74	1.6224	2.0	(4,-2,-2,1)
58.91	1.5678	12.3	(4,-1,-3,1)
58.91	1.5678	6.2	(4,-3,-1,1)
59.62	1.5507	32.2	(3,-1,-2,2)
60.79	1.5237	4.0	(4,0,-4,0)
60.79	1.5237	2.0	(4,-4,0,0)
63.79	1.4591	7.4	(3,0,-3,2)

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Energy Properties

Formation Energy/atom

-0.64374

eV/atom

Energy/atom

-17.45816

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.4582

eV/atom

Volume/atom

19.99

Å³

c/a Ratio

0.5959

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.3598

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.556%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3279

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.944

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Y-rich Multi-Component

Matrix Element

Y · 0.333

Related Tasks

Related computation task IDs (5)

aaadnbnj aaadsoqg aaaemsyz aaaeuavf aaafdedm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1091398

Reference Citation

The crystal structure and related material properties of YSiAg were obtained from the Materials Project database (MP-ID: mp-1091398, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_YSiAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03751582
_cell_length_b   7.03751582
_cell_length_c   4.19389547
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999168
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YSiAg
_chemical_formula_sum   'Y3 Si3 Ag3'
_cell_volume   179.88172247
_cell_formula_units_Z   3
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  0.00000000  0.41727006  0.50000000  1.0
  Y  Y1  1  0.58272994  0.58272994  0.50000000  1.0
  Y  Y2  1  0.41727006  0.00000000  0.50000000  1.0
  Si  Si3  1  0.33333300  0.66666700  0.00000000  1.0
  Si  Si4  1  0.66666700  0.33333300  -0.00000000  1.0
  Si  Si5  1  -0.00000000  -0.00000000  0.50000000  1.0
  Ag  Ag6  1  -0.00000000  0.75026464  -0.00000000  1.0
  Ag  Ag7  1  0.24973536  0.24973536  0.00000000  1.0
  Ag  Ag8  1  0.75026464  -0.00000000  0.00000000  1.0

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