Y4BS3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201154 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Y4BS3

MP-ID

mp-3201154

Elements

Sites

Density

4.6068

g/cm³

Volume

166.76

Å³

Cell a

6.7517

Cell b

6.7517

Cell c

6.7517

α Angle

131.97

β Angle

131.97

γ Angle

70.28

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
28.08	3.1778	82.6	(1,1,0)
29.20	3.0583	7.9	(2,1,-1)
32.43	2.7606	47.4	(2,2,-2)
32.59	2.7478	100.0	(1,-1,1)
44.20	2.0492	1.6	(3,2,-2)
44.32	2.0440	4.8	(2,1,0)
46.64	1.9475	65.0	(3,1,-1)
46.75	1.9430	17.3	(0,0,2)
46.75	1.9430	17.3	(2,-2,0)
55.22	1.6633	10.0	(3,3,-2)
55.43	1.6577	12.7	(2,0,1)
55.43	1.6577	12.7	(3,-1,0)
55.98	1.6427	1.4	(3,2,-1)
58.05	1.5889	16.4	(2,2,0)
58.05	1.5889	16.4	(4,0,-2)
61.12	1.5163	2.9	(4,3,-3)
67.91	1.3803	4.1	(4,4,-4)
68.27	1.3739	10.6	(2,-2,2)
71.00	1.3276	3.7	(4,3,-2)
75.20	1.2636	1.9	(4,2,-1)
75.20	1.2636	5.8	(5,1,-2)
75.37	1.2611	2.5	(1,1,2)
75.37	1.2611	2.5	(4,-2,-1)
77.37	1.2334	11.3	(5,3,-3)

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Energy Properties

Formation Energy/atom

-1.85691

eV/atom

Energy/atom

-15.94477

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.9448

eV/atom

Volume/atom

20.84

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

0.125

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9743

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1005

J/mol·K

Ω Parameter

0.1185

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.827%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6344

smaller = more stable mixing

VEC

4.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-91.487

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.470

Family

Interstitial Alloy

Matrix Element

Y · 0.500

Related Tasks

Related computation task IDs (1)

aaahadli

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201154

Reference Citation

The crystal structure and related material properties of Y4BS3 were obtained from the Materials Project database (MP-ID: mp-3201154, 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_Y4BS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75170533
_cell_length_b   6.75170504
_cell_length_c   6.75170538
_cell_angle_alpha   131.96880838
_cell_angle_beta   131.96880725
_cell_angle_gamma   70.27829108
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4BS3
_chemical_formula_sum   'Y4 B1 S3'
_cell_volume   166.75618594
_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  0.23347583  0.23347583  0.00000000  1.0
  Y  Y1  1  0.76652417  0.76652417  1.00000000  1.0
  Y  Y2  1  0.50000000  0.00000000  0.50000000  1.0
  Y  Y3  1  0.00000000  0.50000000  0.50000000  1.0
  B  B4  1  0.00000000  0.00000000  0.00000000  1.0
  S  S5  1  0.75000000  0.25000000  0.50000000  1.0
  S  S6  1  0.25000000  0.75000000  0.50000000  1.0
  S  S7  1  0.50000000  0.50000000  0.00000000  1.0

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