Y5InSiBi2

High-Entropy Materials HEA

MP-ID: mp-3296554 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Y5InSiBi2

MP-ID

mp-3296554

Elements

Sites

Density

6.5273

g/cm³

Volume

511.54

Å³

Cell a

8.7368

Cell b

8.7368

Cell c

8.1337

α Angle

90.01

β Angle

90.01

γ Angle

124.52

Space Group

C2/m

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
10.88	8.1337	4.4	(0,0,0,1)
11.44	7.7327	22.2	(1,-1,0,0)
12.30	7.1985	6.2	(1,0,-1,0)
15.81	5.6042	5.4	(1,-1,0,1)
16.44	5.3912	20.6	(1,0,-1,-1)
20.40	4.3542	5.1	(2,-1,-1,0)
21.85	4.0668	47.0	(0,0,0,2)
21.86	4.0666	46.0	(1,1,-2,0)
23.00	3.8664	1.2	(2,-2,0,0)
23.17	3.8390	15.0	(2,-1,-1,-1)
23.17	3.8385	32.3	(1,-2,1,-1)
23.17	3.8385	32.3	(2,-1,-1,1)
24.47	3.6378	8.5	(1,1,-2,-1)
24.48	3.6369	11.8	(1,1,-2,1)
24.73	3.5994	50.5	(1,-1,0,2)
24.74	3.5993	50.5	(2,0,-2,0)
25.15	3.5412	4.1	(1,0,-1,-2)
25.15	3.5404	6.0	(1,0,-1,2)
25.51	3.4919	3.3	(2,-2,0,1)
27.09	3.2917	6.6	(2,0,-2,-1)
27.09	3.2911	7.8	(2,0,-2,1)
30.07	2.9723	38.0	(2,-1,-1,-2)
30.07	2.9719	43.7	(2,-1,-1,2)
30.93	2.8911	3.3	(3,-2,-1,0)

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Energy Properties

Formation Energy/atom

-0.88186

eV/atom

Energy/atom

-28.65129

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.6513

eV/atom

Volume/atom

28.42

Å³

c/a Ratio

0.9310

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.3992

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000780

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

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1491

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5533

J/mol·K

Ω Parameter

0.4286

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.704%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3590

smaller = more stable mixing

VEC

3.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.216

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8289

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfooo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296554

Reference Citation

The crystal structure and related material properties of Y5InSiBi2 were obtained from the Materials Project database (MP-ID: mp-3296554, 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_Y5InSiBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.73682732
_cell_length_b   8.73682791
_cell_length_c   8.13366062
_cell_angle_alpha   90.00763734
_cell_angle_beta   90.00764394
_cell_angle_gamma   124.52030676
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y5InSiBi2
_chemical_formula_sum   'Y10 In2 Si2 Bi4'
_cell_volume   511.54218046
_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  0.03326332  0.27748381  0.34414335  1.0
  Y  Y1  1  0.96673668  0.72251619  0.65585665  1.0
  Y  Y2  1  0.45694893  0.19610748  0.82866923  1.0
  Y  Y3  1  0.80389252  0.54305107  0.17133077  1.0
  Y  Y4  1  0.54305107  0.80389252  0.17133077  1.0
  Y  Y5  1  0.19610748  0.45694893  0.82866923  1.0
  Y  Y6  1  0.72251619  0.96673668  0.65585665  1.0
  Y  Y7  1  0.27748381  0.03326332  0.34414335  1.0
  Y  Y8  1  0.00000000  0.00000000  0.00000000  1.0
  Y  Y9  1  0.50000000  0.50000000  0.50000000  1.0
  In  In10  1  0.36894722  0.36894722  0.13148497  1.0
  In  In11  1  0.63105278  0.63105278  0.86851503  1.0
  Si  Si12  1  0.14327282  0.14327282  0.64117688  1.0
  Si  Si13  1  0.85672718  0.85672718  0.35882312  1.0
  Bi  Bi14  1  0.79490084  0.20509916  0.00000000  1.0
  Bi  Bi15  1  0.20509916  0.79490084  1.00000000  1.0
  Bi  Bi16  1  0.70636968  0.29363032  0.50000000  1.0
  Bi  Bi17  1  0.29363032  0.70636968  0.50000000  1.0

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