YAlSi

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-31080 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

YAlSi

MP-ID

mp-31080

Elements

Sites

Density

4.0734

g/cm³

Volume

117.38

Å³

Cell a

3.9803

Cell b

5.5392

Cell c

5.7050

α Angle

90.00

β Angle

90.00

γ Angle

111.06

Space Group

Cmcm

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
17.15	5.1693	18.7	(0,1,0)
23.22	3.8307	16.4	(0,1,1)
23.96	3.7145	6.4	(1,0,0)
23.96	3.7145	6.4	(1,-1,0)
28.68	3.1128	100.0	(1,0,1)
31.36	2.8525	35.9	(0,0,2)
34.42	2.6053	41.8	(1,1,0)
34.42	2.6053	41.8	(1,-2,0)
34.71	2.5847	1.4	(0,2,0)
35.96	2.4975	44.0	(0,1,2)
37.97	2.3699	26.5	(1,1,1)
37.97	2.3699	26.5	(1,-2,1)
38.23	2.3543	55.3	(0,2,1)
39.85	2.2624	56.4	(1,0,2)
45.58	1.9901	30.8	(2,-1,0)
47.25	1.9237	18.2	(1,1,2)
47.47	1.9153	2.7	(0,2,2)
49.05	1.8572	1.3	(2,0,0)
49.05	1.8572	1.3	(2,-2,0)
49.69	1.8349	2.6	(1,2,0)
51.18	1.7847	2.0	(0,1,3)
51.77	1.7660	1.9	(2,0,1)
51.77	1.7660	1.9	(2,-2,1)
53.15	1.7231	2.0	(0,3,0)

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Energy Properties

Formation Energy/atom

-0.66866

eV/atom

Energy/atom

-12.60848

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.6085

eV/atom

Volume/atom

19.56

Å³

c/a Ratio

1.4333

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

87.972

GPa

G_VRH

63.155

GPa

Young's Modulus E

152.881

GPa

Poisson Ratio ν

0.210

Pugh Ratio K/G

1.393

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.234

Lame λ

45.869

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.333

Element Family

4d-TM

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

0.3457

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.625%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2786

smaller = more stable mixing

VEC

3.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.926

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmqrg aaaeluje aaaeuiug aaafaxqg aaafdgvn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31080

Reference Citation

The crystal structure and related material properties of YAlSi were obtained from the Materials Project database (MP-ID: mp-31080, 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_YAlSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98024695
_cell_length_b   5.53916600
_cell_length_c   5.70503156
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   111.05610560
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YAlSi
_chemical_formula_sum   'Y2 Al2 Si2'
_cell_volume   117.38178293
_cell_formula_units_Z   2
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  0.69480264  0.38960528  0.25000000  1.0
  Y  Y1  1  0.30519736  0.61039472  0.75000000  1.0
  Al  Al2  1  -0.00000000  -0.00000000  0.50000000  1.0
  Al  Al3  1  -0.00000000  -0.00000000  0.00000000  1.0
  Si  Si4  1  0.59830685  0.19661370  0.75000000  1.0
  Si  Si5  1  0.40169315  0.80338630  0.25000000  1.0

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