BaYSc

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631495 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

BaYSc

MP-ID

mp-631495

Elements

Sites

Density

3.4959

g/cm³

Volume

128.81

Å³

Cell a

5.6688

Cell b

5.6688

Cell c

5.6688

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

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 18)

2θ	d (Å)	I	hkl
19.18	4.6286	11.9	(1,1,1)
22.18	4.0085	53.4	(1,1,0)
31.57	2.8344	100.0	(2,1,1)
37.20	2.4172	6.5	(2,2,1)
38.92	2.3143	16.5	(2,2,2)
45.24	2.0042	17.9	(2,2,0)
49.56	1.8392	2.8	(3,2,2)
50.94	1.7926	22.8	(3,2,1)
56.21	1.6364	36.9	(3,3,2)
59.96	1.5429	2.1	(3,3,3)
65.91	1.4172	11.3	(4,2,2)
69.35	1.3551	2.0	(4,3,2)
70.48	1.3362	11.0	(4,3,3)
74.92	1.2676	15.5	(4,3,1)
79.27	1.2086	6.4	(4,4,2)
83.55	1.1571	3.9	(4,4,4)
86.74	1.1226	1.2	(5,3,3)
87.80	1.1117	5.1	(5,3,2)

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Energy Properties

Formation Energy/atom

0.84060

eV/atom

Energy/atom

-4.07958

eV/atom

Energy above Hull

0.8406

eV/atom

Uncorrected Energy

-4.0796

eV/atom

Volume/atom

42.94

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0131

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007860

μB/Å³

Elastic Properties

K_VRH

17.332

GPa

G_VRH

27.375

GPa

Young's Modulus E

53.800

GPa

Poisson Ratio ν

-0.017

Pugh Ratio K/G

0.633

Vickers Hardness Est.

20.666

GPa

Ductility

Ductile

Anisotropy

-5.291

Lame λ

-0.918

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

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

2.5301

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.852%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1970

smaller = more stable mixing

VEC

2.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.551

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.230

Family

Ba-rich Multi-Component

Matrix Element

Ba · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-5.2910

Homogeneous Poisson ν

-0.0170

Debye Temperature

325.9

Sound Velocity

3,030.2

m/s

Homogeneity

-0.0170

Related Tasks

Related computation task IDs (5)

aaadcrcc aaadnyrl aaadwizc aaaetepd aaafsmrj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631495

Reference Citation

The crystal structure and related material properties of BaYSc were obtained from the Materials Project database (MP-ID: mp-631495, 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_BaYSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66880577
_cell_length_b   5.66880577
_cell_length_c   5.66880577
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYSc
_chemical_formula_sum   'Ba1 Y1 Sc1'
_cell_volume   128.81301127
_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
  Ba  Ba0  1  0.50000000  0.50000000  0.50000000  1.0
  Y  Y1  1  0.00000000  0.00000000  0.00000000  1.0
  Sc  Sc2  1  0.75000000  0.75000000  0.75000000  1.0

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