YScAlB6

High-Entropy Materials HEA

MP-ID: mp-3294318 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

YScAlB6

MP-ID

mp-3294318

Elements

Sites

Density

4.1326

g/cm³

Volume

362.77

Å³

Cell a

3.5119

Cell b

9.0479

Cell c

11.4169

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

Point Group

mmm

Crystal System

Orthorhombic

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
12.48	7.0911	6.7	(0,1,1)
15.52	5.7085	7.5	(0,0,2)
18.38	4.8279	38.9	(0,1,2)
19.62	4.5239	8.8	(0,2,0)
21.12	4.2058	17.4	(0,2,1)
25.12	3.5455	6.7	(0,2,2)
25.36	3.5119	82.2	(1,0,0)
25.39	3.5080	1.6	(0,1,3)
28.36	3.1471	2.7	(1,1,1)
29.87	2.9912	6.3	(1,0,2)
30.66	2.9159	67.1	(0,3,1)
30.70	2.9122	60.3	(0,2,3)
31.34	2.8542	29.2	(0,0,4)
31.50	2.8400	31.7	(1,1,2)
32.27	2.7741	6.9	(1,2,0)
32.90	2.7220	43.4	(0,1,4)
33.24	2.6957	18.2	(1,2,1)
33.61	2.6667	21.0	(0,3,2)
36.00	2.4951	7.9	(1,2,2)
36.19	2.4819	2.5	(1,1,3)
38.07	2.3637	6.1	(0,3,3)
39.85	2.2620	1.7	(0,4,0)
40.20	2.2434	100.0	(1,3,1)
40.23	2.2417	91.4	(1,2,3)

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Energy Properties

Formation Energy/atom

-0.68574

eV/atom

Energy/atom

-9.85488

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.8549

eV/atom

Volume/atom

10.08

Å³

c/a Ratio

3.2510

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

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

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0027

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3366

J/mol·K

Ω Parameter

0.6199

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.637%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3172

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.853

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflgo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294318

Reference Citation

The crystal structure and related material properties of YScAlB6 were obtained from the Materials Project database (MP-ID: mp-3294318, 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_YScAlB6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51185604
_cell_length_b   9.04785317
_cell_length_c   11.41693637
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YScAlB6
_chemical_formula_sum   'Y4 Sc4 Al4 B24'
_cell_volume   362.77038859
_cell_formula_units_Z   4
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  0.82042038  0.08615356  1.0
  Y  Y1  1  0.00000000  0.17957962  0.91384644  1.0
  Y  Y2  1  0.00000000  0.32042038  0.41384644  1.0
  Y  Y3  1  0.00000000  0.67957962  0.58615356  1.0
  Sc  Sc4  1  0.00000000  0.44475721  0.12792811  1.0
  Sc  Sc5  1  0.00000000  0.55524279  0.87207189  1.0
  Sc  Sc6  1  0.00000000  0.94475721  0.37207189  1.0
  Sc  Sc7  1  0.00000000  0.05524279  0.62792811  1.0
  Al  Al8  1  0.00000000  0.14197268  0.18166082  1.0
  Al  Al9  1  0.00000000  0.85802732  0.81833918  1.0
  Al  Al10  1  0.00000000  0.64197268  0.31833918  1.0
  Al  Al11  1  0.00000000  0.35802732  0.68166082  1.0
  B  B12  1  0.50000000  0.05189722  0.06513967  1.0
  B  B13  1  0.50000000  0.94810278  0.93486033  1.0
  B  B14  1  0.50000000  0.55189722  0.43486033  1.0
  B  B15  1  0.50000000  0.44810278  0.56513967  1.0
  B  B16  1  0.50000000  0.25515563  0.08109654  1.0
  B  B17  1  0.50000000  0.74484437  0.91890346  1.0
  B  B18  1  0.50000000  0.75515563  0.41890346  1.0
  B  B19  1  0.50000000  0.24484437  0.58109654  1.0
  B  B20  1  0.50000000  0.29833814  0.23627436  1.0
  B  B21  1  0.50000000  0.70166186  0.76372564  1.0
  B  B22  1  0.50000000  0.79833814  0.26372564  1.0
  B  B23  1  0.50000000  0.20166186  0.73627436  1.0
  B  B24  1  0.50000000  0.12934838  0.31867122  1.0
  B  B25  1  0.50000000  0.87065162  0.68132878  1.0
  B  B26  1  0.50000000  0.62934838  0.18132878  1.0
  B  B27  1  0.50000000  0.37065162  0.81867122  1.0
  B  B28  1  0.50000000  0.47948905  0.28570918  1.0
  B  B29  1  0.50000000  0.52051095  0.71429082  1.0
  B  B30  1  0.50000000  0.97948905  0.21429082  1.0
  B  B31  1  0.50000000  0.02051095  0.78570918  1.0
  B  B32  1  0.50000000  0.09782246  0.47335023  1.0
  B  B33  1  0.50000000  0.90217754  0.52664977  1.0
  B  B34  1  0.50000000  0.59782246  0.02664977  1.0
  B  B35  1  0.50000000  0.40217754  0.97335023  1.0

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