Y3Al6Pt5

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295730 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Y3Al6Pt5

MP-ID

mp-3295730

Elements

Sites

Density

9.4109

g/cm³

Volume

247.74

Å³

Cell a

8.0080

Cell b

8.0080

Cell c

8.0080

α Angle

149.05

β Angle

106.50

γ Angle

81.86

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
11.78	7.5124	12.7	(1,0,0)
18.52	4.7914	3.7	(1,-1,1)
22.06	4.0291	13.5	(0,1,0)
22.79	3.9026	17.1	(1,-1,0)
22.79	3.9026	17.1	(0,0,1)
23.69	3.7562	6.1	(2,0,0)
23.94	3.7176	37.6	(2,1,-1)
27.19	3.2795	5.8	(2,0,-1)
28.91	3.0885	32.9	(2,-1,1)
28.95	3.0837	8.2	(1,-2,1)
28.95	3.0837	24.6	(2,-1,0)
29.53	3.0251	6.7	(2,2,-2)
30.48	2.9331	100.0	(1,2,-1)
35.07	2.5584	27.5	(2,-2,1)
35.07	2.5584	27.5	(1,-1,2)
35.08	2.5580	35.7	(3,1,-1)
35.86	2.5041	30.8	(3,0,0)
35.90	2.5016	7.7	(0,3,-2)
35.90	2.5016	7.7	(2,1,0)
37.62	2.3909	25.6	(3,1,-2)
37.62	2.3909	8.5	(2,2,-3)
38.19	2.3564	16.2	(1,-3,2)
38.19	2.3564	16.2	(2,0,1)
38.36	2.3464	5.2	(3,2,-2)

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Energy Properties

Formation Energy/atom

-1.21511

eV/atom

Energy/atom

-26.84168

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.8417

eV/atom

Volume/atom

17.70

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.429

Element Family

PostTransition-Noble

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8207

J/mol·K

Ω Parameter

0.2086

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.719%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4107

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-64.030

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9657

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfniw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295730

Reference Citation

The crystal structure and related material properties of Y3Al6Pt5 were obtained from the Materials Project database (MP-ID: mp-3295730, 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_Y3Al6Pt5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.00796608
_cell_length_b   8.00796646
_cell_length_c   8.00796521
_cell_angle_alpha   149.05277401
_cell_angle_beta   106.49980921
_cell_angle_gamma   81.85646701
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Al6Pt5
_chemical_formula_sum   'Y3 Al6 Pt5'
_cell_volume   247.73853995
_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
  Y  Y0  1  0.00000000  0.00000000  0.00000000  1.0
  Y  Y1  1  0.28148342  0.28148342  0.00000000  1.0
  Y  Y2  1  0.71851658  0.71851658  1.00000000  1.0
  Al  Al3  1  0.66090474  0.50000000  0.16090474  1.0
  Al  Al4  1  0.33909526  0.50000000  0.83909526  1.0
  Al  Al5  1  0.43814953  0.15077263  0.28737691  1.0
  Al  Al6  1  0.56185047  0.84922737  0.71262309  1.0
  Al  Al7  1  0.86339572  0.15077263  0.71262309  1.0
  Al  Al8  1  0.13660428  0.84922737  0.28737691  1.0
  Pt  Pt9  1  0.71119319  0.35813758  0.35305461  1.0
  Pt  Pt10  1  0.28880681  0.64186242  0.64694539  1.0
  Pt  Pt11  1  0.00508398  0.35813758  0.64694539  1.0
  Pt  Pt12  1  0.99491602  0.64186242  0.35305461  1.0
  Pt  Pt13  1  0.50000000  0.00000000  0.50000000  1.0

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