Ba3(AlSi)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9578 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Ba3(AlSi)2

MP-ID

mp-9578

Elements

Sites

Density

3.8910

g/cm³

Volume

222.82

Å³

Cell a

4.3200

Cell b

5.1684

Cell c

10.5327

α Angle

104.20

β Angle

101.83

γ Angle

90.00

Space Group

Immm

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
17.73	5.0034	22.3	(0,1,-1)
17.73	5.0033	22.3	(0,1,0)
17.78	4.9898	2.5	(0,0,2)
21.77	4.0816	5.2	(0,1,-2)
21.78	4.0815	5.2	(0,1,1)
24.57	3.6232	100.0	(1,0,-2)
26.80	3.3266	39.8	(0,0,3)
26.90	3.3146	15.0	(1,1,-1)
28.25	3.1593	63.4	(0,1,-3)
28.25	3.1592	63.5	(0,1,2)
28.37	3.1456	89.5	(1,1,-2)
28.37	3.1456	89.1	(1,-1,-1)
30.49	2.9318	3.3	(1,0,-3)
30.49	2.9318	3.3	(1,0,2)
32.43	2.7610	20.8	(1,1,-3)
32.43	2.7610	20.8	(1,-1,-2)
34.71	2.5842	53.4	(0,2,-1)
36.00	2.4949	3.2	(0,0,4)
37.80	2.3797	15.2	(1,0,-4)
37.80	2.3797	15.2	(1,0,3)
38.34	2.3480	2.7	(1,1,-4)
38.34	2.3480	2.7	(1,-1,3)
38.34	2.3480	5.5	(1,-1,-3)
41.82	2.1600	31.4	(2,0,-1)

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Energy Properties

Formation Energy/atom

-0.34524

eV/atom

Energy/atom

-3.78792

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.2002

eV/atom

Volume/atom

31.83

Å³

c/a Ratio

2.4381

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

35.047

GPa

G_VRH

21.934

GPa

Young's Modulus E

54.444

GPa

Poisson Ratio ν

0.241

Pugh Ratio K/G

1.598

Vickers Hardness Est.

4.038

GPa

Ductility

Ductile

Anisotropy

0.613

Lame λ

20.424

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 0.429

Element Family

Alkali-AlkEarth

Solute Fraction

0.571

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9707

J/mol·K

Ω Parameter

4.0429

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.955%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4419

smaller = more stable mixing

VEC

2.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.612

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.470

Family

Ba-rich Multi-Component

Matrix Element

Ba · 0.429

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.6130

Homogeneous Poisson ν

0.2410

Debye Temperature

415.4

Sound Velocity

2,633.1

m/s

Homogeneity

0.2410

Related Tasks

Related computation task IDs (5)

aaadnari aaadsbmk aaaemlsf aaaeubrh aaafixng

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9578

Reference Citation

The crystal structure and related material properties of Ba3(AlSi)2 were obtained from the Materials Project database (MP-ID: mp-9578, 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_Ba3(AlSi)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31998049
_cell_length_b   5.16837371
_cell_length_c   10.53270888
_cell_angle_alpha   104.20315658
_cell_angle_beta   101.83386788
_cell_angle_gamma   89.99999769
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3(AlSi)2
_chemical_formula_sum   'Ba3 Al2 Si2'
_cell_volume   222.81871372
_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  -0.00000000  0.00000000  1.0
  Ba  Ba1  1  0.81537796  0.81544414  0.63075393  1.0
  Ba  Ba2  1  0.18462204  0.18455586  0.36924607  1.0
  Al  Al3  1  0.06505873  0.56530655  0.13011746  1.0
  Al  Al4  1  0.93494127  0.43469345  0.86988254  1.0
  Si  Si5  1  0.63281961  0.63214545  0.26563922  1.0
  Si  Si6  1  0.36718039  0.36785455  0.73436078  1.0

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