Basic Information
Formula
Y3Al6Pt5
MP-ID
mp-3295730
Elements
3
Sites
14
Density
9.4109
g/cm³
Volume
247.74
ų
Cell a
8.0080
Å
Cell b
8.0080
Å
Cell c
8.0080
Å
α Angle
149.05
°
β Angle
106.50
°
γ Angle
81.86
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
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) |
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
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.429
Element Family
N/A
Solute Fraction
0.571
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.641
Family
Al-rich Multi-Component
Matrix Element
Al · 0.429
Related Tasks
Related computation task IDs (1)
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
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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
