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Al3Ni

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-622209 · Space group: Pnma (#62)

Basic Information

Formula
Al3Ni
MP-ID
mp-622209
Elements
2
Sites
16
Density
4.0582
g/cm³
Volume
228.55
ų
Cell a
4.7706
Å
Cell b
6.5589
Å
Cell c
7.3043
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
22.26 3.9942 38.3 (1,0,1)
23.05 3.8580 42.7 (1,1,0)
23.05 3.8580 42.7 (1,-1,0)
24.37 3.6522 75.7 (0,0,2)
26.12 3.4114 60.3 (1,1,1)
26.12 3.4114 60.3 (1,-1,1)
29.87 2.9918 73.4 (0,2,1)
33.15 2.7025 1.3 (1,2,0)
33.15 2.7025 1.3 (1,-2,0)
35.42 2.5346 10.9 (1,2,1)
35.42 2.5346 10.9 (1,-2,1)
36.84 2.4401 41.5 (0,2,2)
37.71 2.3853 28.2 (2,0,0)
40.23 2.2417 2.5 (2,1,0)
40.23 2.2417 2.5 (2,-1,0)
41.57 2.1724 34.4 (1,2,2)
41.57 2.1724 34.4 (1,-2,2)
41.65 2.1687 9.7 (1,0,3)
42.17 2.1430 49.3 (2,1,1)
42.17 2.1430 49.3 (2,-1,1)
43.98 2.0590 61.9 (1,1,3)
43.98 2.0590 61.9 (1,-1,3)
45.41 1.9971 49.9 (2,0,2)
45.65 1.9875 56.6 (1,3,0)
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Energy Properties

Formation Energy/atom
-0.41878
eV/atom
Energy/atom
-8.46328
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.4633
eV/atom
Volume/atom
14.28
ų
c/a Ratio
-

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

KVRH
112.917
GPa
GVRH
62.713
GPa
Young's Modulus E
158.750
GPa
Poisson Ratio ν
0.266
Pugh Ratio K/G
1.801
Vickers Hardness Est.
8.315
GPa
Ductility
Brittle
Anisotropy
0.121
Lame λ
71.108
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.931
Family
Al-based Alloy
Matrix Element
Al · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1210
Homogeneous Poisson ν
0.2660
Debye Temperature
536.4
K
Sound Velocity
4,372.4
m/s
Homogeneity
0.2660

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-622209
Reference Citation

The crystal structure and related material properties of Al3Ni were obtained from the Materials Project database (MP-ID: mp-622209, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Al3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77057136
_cell_length_b   6.55890518
_cell_length_c   7.30433827
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.99973080
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Ni
_chemical_formula_sum   'Al12 Ni4'
_cell_volume   228.55073727
_cell_formula_units_Z   4
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
  Al  Al0  1  0.91571276  0.01038501  0.25000000  1.0
  Al  Al1  1  0.36380402  0.17132164  0.44389873  1.0
  Al  Al2  1  0.36380402  0.17132164  0.05610127  1.0
  Al  Al3  1  0.86379595  0.32867677  0.55610415  1.0
  Al  Al4  1  0.13620405  0.67132323  0.44389585  1.0
  Al  Al5  1  0.63619598  0.82867836  0.94389873  1.0
  Al  Al6  1  0.13620405  0.67132323  0.05610415  1.0
  Al  Al7  1  0.63619598  0.82867836  0.55610127  1.0
  Al  Al8  1  0.86379595  0.32867677  0.94389585  1.0
  Al  Al9  1  0.58428442  0.51038625  0.25000000  1.0
  Al  Al10  1  0.08428724  0.98961499  0.75000000  1.0
  Al  Al11  1  0.41571558  0.48961375  0.75000000  1.0
  Ni  Ni12  1  0.44428432  0.87107972  0.25000000  1.0
  Ni  Ni13  1  0.05571624  0.37107796  0.25000000  1.0
  Ni  Ni14  1  0.55571568  0.12892028  0.75000000  1.0
  Ni  Ni15  1  0.94428376  0.62892204  0.75000000  1.0
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