Basic Information
Formula
DyAl3
MP-ID
mp-31178
Elements
2
Sites
4
Density
5.0203
g/cm³
Volume
80.52
ų
Cell a
5.4652
Å
Cell b
5.4652
Å
Cell c
5.4652
Å
α Angle
134.96
°
β Angle
134.96
°
γ Angle
65.60
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
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 |
|---|---|---|---|
| 19.32 | 4.5940 | 35.5 | (1,1,-1) |
| 23.35 | 3.8098 | 91.5 | (1,0,0) |
| 30.19 | 2.9604 | 24.3 | (0,0,1) |
| 36.09 | 2.4885 | 100.0 | (1,1,0) |
| 36.34 | 2.4719 | 29.9 | (2,1,-1) |
| 39.22 | 2.2970 | 19.8 | (2,2,-2) |
| 43.22 | 2.0933 | 30.1 | (1,-1,1) |
| 47.75 | 1.9049 | 14.0 | (2,0,0) |
| 49.70 | 1.8346 | 24.9 | (1,0,1) |
| 50.28 | 1.8148 | 12.0 | (2,2,-1) |
| 54.54 | 1.6827 | 9.4 | (3,2,-2) |
| 57.71 | 1.5975 | 15.9 | (2,1,0) |
| 59.77 | 1.5472 | 23.0 | (3,1,-1) |
| 60.45 | 1.5313 | 1.7 | (3,3,-3) |
| 62.78 | 1.4802 | 9.9 | (0,0,2) |
| 66.35 | 1.4089 | 5.2 | (1,1,1) |
| 67.94 | 1.3797 | 4.9 | (2,-1,1) |
| 69.05 | 1.3601 | 14.9 | (3,3,-2) |
| 71.22 | 1.3239 | 4.3 | (1,-1,2) |
| 72.01 | 1.3115 | 8.3 | (3,2,-1) |
| 74.60 | 1.2722 | 23.9 | (2,0,1) |
| 74.75 | 1.2699 | 3.7 | (3,0,0) |
| 75.98 | 1.2525 | 3.6 | (4,3,-3) |
| 76.57 | 1.2442 | 11.1 | (2,2,0) |
Energy Properties
Formation Energy/atom
-0.33733
eV/atom
Energy/atom
-13.38186
eV/atom
Energy above Hull
0.1432
eV/atom
Uncorrected Energy
-4.2468
eV/atom
Volume/atom
20.13
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
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
72.759
GPa
GVRH
52.022
GPa
Young's Modulus E
126.029
GPa
Poisson Ratio ν
0.211
Pugh Ratio K/G
1.399
Vickers Hardness Est.
10.631
GPa
Ductility
Ductile
Anisotropy
0.412
Lame λ
38.078
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.750
Element Family
PostTransition-Noble
Solute Fraction
0.250
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.4120
Homogeneous Poisson ν
0.2110
Debye Temperature
562.0
K
Sound Velocity
3,558.1
m/s
Homogeneity
0.2110
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31178
Reference Citation
The crystal structure and related material properties of DyAl3 were obtained from the Materials Project database (MP-ID: mp-31178, 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_DyAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46522165
_cell_length_b 5.46522165
_cell_length_c 5.46522165
_cell_angle_alpha 134.95780180
_cell_angle_beta 134.95780180
_cell_angle_gamma 65.59577302
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAl3
_chemical_formula_sum 'Dy1 Al3'
_cell_volume 80.52243643
_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
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.50000000 0.50000000 0.00000000 1.0
Al Al2 1 0.75000000 0.25000000 0.50000000 1.0
Al Al3 1 0.25000000 0.75000000 0.50000000 1.0
