Y10GaSi3Bi4

High-Entropy Materials HEA

MP-ID: mp-3296722 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Y10GaSi3Bi4

MP-ID

mp-3296722

Elements

Sites

Density

6.3691

g/cm³

Volume

489.88

Å³

Cell a

8.6604

Cell b

8.6604

Cell c

7.9845

α Angle

89.73

β Angle

89.73

γ Angle

125.11

Space Group

Point Group

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
11.51	7.6856	50.9	(1,-1,0)
12.49	7.0845	1.3	(1,0,0)
16.65	5.3233	13.4	(1,0,1)
16.81	5.2753	22.1	(1,0,-1)
22.27	3.9921	50.0	(0,0,2)
22.27	3.9915	49.4	(1,1,0)
23.39	3.8029	31.9	(2,-1,1)
23.50	3.7853	22.7	(2,-1,-1)
24.84	3.5850	18.3	(1,1,1)
25.04	3.5556	17.4	(1,1,-1)
25.14	3.5427	54.1	(1,-1,2)
25.14	3.5423	54.6	(2,0,0)
25.51	3.4915	14.0	(1,0,2)
25.71	3.4644	6.6	(0,1,-2)
25.71	3.4644	6.6	(1,0,-2)
27.45	3.2489	1.7	(2,0,1)
27.64	3.2270	1.6	(2,0,-1)
30.43	2.9375	28.2	(2,-1,2)
30.60	2.9213	26.7	(2,-1,-2)
31.53	2.8372	75.3	(1,1,2)
31.87	2.8082	62.1	(1,1,-2)
32.34	2.7685	72.8	(2,-2,2)
32.34	2.7683	36.2	(1,-3,0)
32.34	2.7683	36.2	(3,-1,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.93012

eV/atom

Energy/atom

-27.31396

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.3140

eV/atom

Volume/atom

27.22

Å³

c/a Ratio

0.9220

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.4328

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000880

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.556

Element Family

4d-TM

Solute Fraction

0.444

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1200

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3116

J/mol·K

Ω Parameter

0.3986

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.539%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3657

smaller = more stable mixing

VEC

3.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.138

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8079

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfova

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296722

Reference Citation

The crystal structure and related material properties of Y10GaSi3Bi4 were obtained from the Materials Project database (MP-ID: mp-3296722, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Y10GaSi3Bi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.66034886
_cell_length_b   8.66034977
_cell_length_c   7.98451761
_cell_angle_alpha   89.72877438
_cell_angle_beta   89.72877088
_cell_angle_gamma   125.10759435
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y10GaSi3Bi4
_chemical_formula_sum   'Y10 Ga1 Si3 Bi4'
_cell_volume   489.87910786
_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  0.04073707  0.28567663  0.33706710  1.0
  Y  Y1  1  0.95870843  0.71626539  0.66285403  1.0
  Y  Y2  1  0.45994598  0.21205198  0.83579571  1.0
  Y  Y3  1  0.78724545  0.53988208  0.16302722  1.0
  Y  Y4  1  0.53988208  0.78724545  0.16302722  1.0
  Y  Y5  1  0.21205198  0.45994598  0.83579571  1.0
  Y  Y6  1  0.71626539  0.95870843  0.66285403  1.0
  Y  Y7  1  0.28567663  0.04073707  0.33706710  1.0
  Y  Y8  1  0.99895573  0.99895573  0.99947816  1.0
  Y  Y9  1  0.50086382  0.50086382  0.50151925  1.0
  Ga  Ga10  1  0.36493694  0.36493694  0.13351901  1.0
  Si  Si11  1  0.63345702  0.63345702  0.86745111  1.0
  Si  Si12  1  0.14022940  0.14022940  0.63759537  1.0
  Si  Si13  1  0.86133685  0.86133685  0.36089004  1.0
  Bi  Bi14  1  0.79250764  0.20434259  0.00002564  1.0
  Bi  Bi15  1  0.20434259  0.79250764  0.00002564  1.0
  Bi  Bi16  1  0.70788731  0.29496968  0.50100334  1.0
  Bi  Bi17  1  0.29496968  0.70788731  0.50100334  1.0

Get direct link