Basic Information
Formula
GdAlNi
MP-ID
mp-1101090
Elements
3
Sites
9
Density
7.3598
g/cm³
Volume
164.43
ų
Cell a
3.9029
Å
Cell b
6.9713
Å
Cell c
6.9765
Å
α Angle
119.98
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
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 |
|---|---|---|---|
| 14.66 | 6.0434 | 7.1 | (0,0,0,1) |
| 14.67 | 6.0388 | 13.9 | (0,1,-1,-1) |
| 22.78 | 3.9029 | 40.2 | (1,0,-1,0) |
| 25.54 | 3.4883 | 33.9 | (0,1,-1,-2) |
| 25.56 | 3.4856 | 17.3 | (0,2,-2,-1) |
| 29.56 | 3.0217 | 18.2 | (0,0,0,2) |
| 29.59 | 3.0194 | 35.8 | (0,2,-2,-2) |
| 34.48 | 2.6008 | 93.5 | (1,1,-2,-2) |
| 34.50 | 2.5998 | 47.1 | (1,2,-3,-1) |
| 37.65 | 2.3893 | 50.1 | (1,0,-1,2) |
| 37.67 | 2.3882 | 100.0 | (1,2,-3,-2) |
| 39.45 | 2.2839 | 16.0 | (0,1,-1,-3) |
| 39.47 | 2.2832 | 8.1 | (0,2,-2,-3) |
| 39.47 | 2.2832 | 8.1 | (0,2,-2,1) |
| 39.49 | 2.2820 | 15.7 | (0,3,-3,-2) |
| 45.00 | 2.0145 | 8.0 | (0,0,0,3) |
| 45.04 | 2.0129 | 16.1 | (0,3,-3,-3) |
| 46.04 | 1.9712 | 8.6 | (1,1,-2,-3) |
| 46.06 | 1.9707 | 8.6 | (1,2,-3,-3) |
| 46.08 | 1.9700 | 4.2 | (1,3,-4,-2) |
| 46.08 | 1.9700 | 4.2 | (1,3,-4,-1) |
| 46.54 | 1.9514 | 33.5 | (2,0,-2,0) |
| 49.06 | 1.8569 | 1.4 | (2,1,-3,-1) |
| 52.46 | 1.7441 | 3.8 | (0,2,-2,-4) |
Energy Properties
Formation Energy/atom
-0.57996
eV/atom
Energy/atom
-8.44724
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.2469
eV/atom
Volume/atom
18.27
ų
c/a Ratio
1.7876
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
7.3850
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.044910
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Gd · 0.333
Element Family
N/A
Solute Fraction
0.667
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.430
Family
Gd-rich Multi-Component
Matrix Element
Gd · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1101090
Reference Citation
The crystal structure and related material properties of GdAlNi were obtained from the Materials Project database (MP-ID: mp-1101090, 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_GdAlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90284530
_cell_length_b 6.97128922
_cell_length_c 6.97654480
_cell_angle_alpha 119.97509258
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdAlNi
_chemical_formula_sum 'Gd3 Al3 Ni3'
_cell_volume 164.42748093
_cell_formula_units_Z 3
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
Gd Gd0 1 0.50000000 0.58147131 -0.00000000 1.0
Gd Gd1 1 0.50000000 0.41862290 0.41897631 1.0
Gd Gd2 1 0.50000000 0.99964559 0.58102369 1.0
Al Al3 1 -0.00000000 0.23102977 0.00000000 1.0
Al Al4 1 -0.00000000 0.76852572 0.76888252 1.0
Al Al5 1 -0.00000000 0.99964320 0.23111748 1.0
Ni Ni6 1 0.50000000 0.00096488 -0.00000000 1.0
Ni Ni7 1 -0.00000000 0.33307758 0.66615855 1.0
Ni Ni8 1 -0.00000000 0.66691903 0.33384145 1.0
