Y5Al3
传统材料 TRAMP-ID: mp-1178742 · Space group: P6_3/mcm (#193)
Basic Information
Formula
Y5Al3
MP-ID
mp-1178742
Elements
2
Sites
16
Density
3.9604
g/cm³
Volume
440.65
ų
Cell a
8.8641
Å
Cell b
8.8641
Å
Cell c
6.4806
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.07
°
Space Group
P6_3/mcm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 11.54 | 7.6709 | 1.3 | (1,0,-1,0) |
| 20.03 | 4.4320 | 7.3 | (2,-1,-1,0) |
| 20.06 | 4.4272 | 3.7 | (1,1,-2,0) |
| 23.16 | 3.8397 | 14.6 | (2,-2,0,0) |
| 23.19 | 3.8354 | 29.3 | (2,0,-2,0) |
| 24.33 | 3.6583 | 37.0 | (2,-1,-1,1) |
| 24.35 | 3.6556 | 18.4 | (1,1,-2,1) |
| 27.53 | 3.2403 | 14.6 | (0,0,0,2) |
| 29.93 | 2.9854 | 22.6 | (1,-1,0,2) |
| 29.94 | 2.9849 | 45.0 | (1,0,-1,2) |
| 30.81 | 2.9021 | 26.3 | (3,-2,-1,0) |
| 30.83 | 2.9007 | 26.1 | (3,-1,-2,0) |
| 30.85 | 2.8984 | 26.0 | (2,1,-3,0) |
| 33.84 | 2.6486 | 54.4 | (3,-2,-1,1) |
| 33.86 | 2.6476 | 27.2 | (1,-3,2,1) |
| 33.86 | 2.6476 | 27.2 | (3,-1,-2,1) |
| 33.88 | 2.6459 | 54.4 | (2,1,-3,1) |
| 34.28 | 2.6158 | 100.0 | (2,-1,-1,2) |
| 34.30 | 2.6148 | 49.8 | (1,1,-2,2) |
| 35.06 | 2.5598 | 24.0 | (3,-3,0,0) |
| 35.10 | 2.5570 | 47.6 | (3,0,-3,0) |
| 36.29 | 2.4752 | 1.6 | (2,0,-2,2) |
| 40.72 | 2.2160 | 2.2 | (4,-2,-2,0) |
| 40.76 | 2.2136 | 1.1 | (2,2,-4,0) |
Energy Properties
Formation Energy/atom
-0.32317
eV/atom
Energy/atom
-15.54371
eV/atom
Energy above Hull
0.0461
eV/atom
Uncorrected Energy
-5.7418
eV/atom
Volume/atom
27.54
ų
c/a Ratio
0.7311
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
1.1367
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.002580
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 0.625
Element Family
N/A
Solute Fraction
0.375
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.649
Family
Binary Alloy
Matrix Element
Y · 0.625
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1178742
Reference Citation
The crystal structure and related material properties of Y5Al3 were obtained from the Materials Project database (MP-ID: mp-1178742, 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_Y5Al3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.86408879
_cell_length_b 8.86408959
_cell_length_c 6.48062000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.07279177
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y5Al3
_chemical_formula_sum 'Y10 Al6'
_cell_volume 440.65266512
_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 0.66678800 0.33324800 0.50000000 1.0
Y Y1 1 0.33324800 0.66678800 0.50000000 1.0
Y Y2 1 0.33321200 0.66675200 0.00000000 1.0
Y Y3 1 0.66675200 0.33321200 0.00000000 1.0
Y Y4 1 0.75376400 0.75376400 0.24999300 1.0
Y Y5 1 0.24624200 0.99982400 0.25000300 1.0
Y Y6 1 0.99982400 0.24624200 0.25000300 1.0
Y Y7 1 0.24623600 0.24623600 0.74999300 1.0
Y Y8 1 0.75375800 0.00017600 0.75000300 1.0
Y Y9 1 0.00017600 0.75375800 0.75000300 1.0
Al Al10 1 0.39662000 0.39662000 0.25000700 1.0
Al Al11 1 0.60346400 0.00000400 0.24999700 1.0
Al Al12 1 0.00000400 0.60346400 0.24999700 1.0
Al Al13 1 0.60338000 0.60338000 0.75000700 1.0
Al Al14 1 0.39653600 0.99999600 0.74999700 1.0
Al Al15 1 0.99999600 0.39653600 0.74999700 1.0
