Basic Information
Formula
DyAl4Ni
MP-ID
mp-31180
Elements
3
Sites
12
Density
5.3810
g/cm³
Volume
203.13
ų
Cell a
4.0461
Å
Cell b
6.5496
Å
Cell c
7.9275
Å
α Angle
90.00
°
β Angle
104.79
°
γ Angle
90.00
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 11.54 | 7.6651 | 19.8 | (0,0,1) |
| 17.81 | 4.9794 | 78.0 | (0,1,1) |
| 22.73 | 3.9122 | 22.6 | (1,0,0) |
| 22.73 | 3.9122 | 22.6 | (1,0,-1) |
| 23.21 | 3.8325 | 13.3 | (0,0,2) |
| 26.54 | 3.3586 | 6.1 | (1,1,0) |
| 26.54 | 3.3586 | 6.1 | (1,1,-1) |
| 26.95 | 3.3078 | 9.8 | (0,1,2) |
| 27.23 | 3.2748 | 44.6 | (0,2,0) |
| 28.13 | 3.1721 | 12.0 | (1,0,1) |
| 28.13 | 3.1721 | 12.0 | (1,0,-2) |
| 29.67 | 3.0115 | 1.7 | (0,2,1) |
| 31.33 | 2.8549 | 87.3 | (1,1,1) |
| 35.12 | 2.5550 | 1.7 | (0,0,3) |
| 35.76 | 2.5111 | 100.0 | (1,2,0) |
| 36.08 | 2.4897 | 25.7 | (0,2,2) |
| 36.78 | 2.4437 | 22.0 | (1,0,2) |
| 36.78 | 2.4437 | 22.0 | (1,0,-3) |
| 37.79 | 2.3803 | 56.9 | (0,1,3) |
| 39.35 | 2.2895 | 24.2 | (1,1,2) |
| 39.35 | 2.2895 | 24.2 | (1,1,-3) |
| 39.55 | 2.2785 | 17.5 | (1,2,1) |
| 39.55 | 2.2785 | 17.5 | (1,2,-2) |
| 43.08 | 2.0997 | 17.5 | (0,3,1) |
Energy Properties
Formation Energy/atom
-0.55090
eV/atom
Energy/atom
-4.78104
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.4061
eV/atom
Volume/atom
16.93
ų
c/a Ratio
1.9593
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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 · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.751
Family
Al-based Alloy
Matrix Element
Al · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31180
Reference Citation
The crystal structure and related material properties of DyAl4Ni were obtained from the Materials Project database (MP-ID: mp-31180, 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_DyAl4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04611252
_cell_length_b 6.54957622
_cell_length_c 7.92753761
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.78503715
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAl4Ni
_chemical_formula_sum 'Dy2 Al8 Ni2'
_cell_volume 203.12649102
_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
Dy Dy0 1 0.88257285 0.25000000 0.76514470 1.0
Dy Dy1 1 0.11742715 0.75000000 0.23485530 1.0
Al Al2 1 0.50000000 -0.00000000 0.00000000 1.0
Al Al3 1 0.50000000 0.50000000 0.00000000 1.0
Al Al4 1 0.07690461 0.25000000 0.15381122 1.0
Al Al5 1 0.92309539 0.75000000 0.84618878 1.0
Al Al6 1 0.68917396 0.05299974 0.37834891 1.0
Al Al7 1 0.31082604 0.94700026 0.62165109 1.0
Al Al8 1 0.31082604 0.55299974 0.62165109 1.0
Al Al9 1 0.68917396 0.44700026 0.37834891 1.0
Ni Ni10 1 0.22613700 0.25000000 0.45227401 1.0
Ni Ni11 1 0.77386300 0.75000000 0.54772599 1.0
