BaLiSi

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-9950 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

BaLiSi

MP-ID

mp-9950

Elements

Sites

Density

3.4194

g/cm³

Volume

83.70

Å³

Cell a

3.9199

Cell b

4.9654

Cell c

4.9654

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
20.66	4.3002	53.7	(0,1,-1,0)
20.66	4.3002	26.9	(0,1,-1,-1)
22.68	3.9199	14.8	(1,0,-1,0)
30.87	2.8969	100.0	(1,1,-2,0)
36.18	2.4827	13.1	(0,1,-1,1)
36.18	2.4827	26.3	(0,1,-1,-2)
42.02	2.1501	8.5	(0,2,-2,0)
42.02	2.1501	4.3	(0,2,-2,-2)
43.13	2.0974	16.9	(1,1,-2,1)
46.32	1.9600	6.4	(2,0,-2,0)
48.28	1.8851	18.7	(1,2,-3,0)
48.28	1.8851	9.4	(1,2,-3,-2)
51.22	1.7835	9.6	(2,1,-3,0)
51.22	1.7835	4.8	(2,1,-3,-1)
56.63	1.6253	3.5	(0,2,-2,1)
56.63	1.6253	7.1	(0,3,-3,-1)
60.15	1.5384	17.7	(2,1,-3,1)
61.79	1.5014	9.0	(1,2,-3,1)
61.79	1.5014	17.9	(1,-1,0,3)
64.31	1.4485	4.9	(2,2,-4,0)
64.31	1.4485	2.4	(2,2,-4,-2)
65.07	1.4334	4.7	(0,0,0,3)
65.07	1.4334	2.3	(0,3,-3,-3)
69.87	1.3462	2.7	(1,0,-1,3)

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Energy Properties

Formation Energy/atom

-0.15963

eV/atom

Energy/atom

-3.24404

eV/atom

Energy above Hull

0.1416

eV/atom

Uncorrected Energy

-3.2677

eV/atom

Volume/atom

27.90

Å³

c/a Ratio

1.2667

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

K_VRH

28.242

GPa

G_VRH

17.230

GPa

Young's Modulus E

42.955

GPa

Poisson Ratio ν

0.247

Pugh Ratio K/G

1.639

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.593

Lame λ

16.755

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.333

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

1.1953

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.134%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4564

smaller = more stable mixing

VEC

2.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaaceoub aaadsrvd aaafaqrp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9950

Reference Citation

The crystal structure and related material properties of BaLiSi were obtained from the Materials Project database (MP-ID: mp-9950, 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_BaLiSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91992900
_cell_length_b   4.96539507
_cell_length_c   4.96539507
_cell_angle_alpha   119.99998759
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLiSi
_chemical_formula_sum   'Ba1 Li1 Si1'
_cell_volume   83.69827435
_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  0.00000000  0.66666700  0.33333300  1.0
  Li  Li1  1  0.50000000  0.00000000  0.00000000  1.0
  Si  Si2  1  0.50000000  0.33333300  0.66666700  1.0

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