Basic Information
Formula
PrAl2Ni3
MP-ID
mp-10897
Elements
3
Sites
6
Density
6.6760
g/cm³
Volume
92.27
ų
Cell a
5.3219
Å
Cell b
5.3219
Å
Cell c
3.7618
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
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 |
|---|---|---|---|
| 19.26 | 4.6089 | 10.7 | (1,0,-1,0) |
| 30.68 | 2.9143 | 100.0 | (1,0,-1,1) |
| 33.68 | 2.6609 | 6.8 | (2,-1,-1,0) |
| 33.68 | 2.6609 | 13.6 | (1,1,-2,0) |
| 39.09 | 2.3044 | 51.3 | (2,0,-2,0) |
| 39.09 | 2.3044 | 25.7 | (0,2,-2,0) |
| 41.57 | 2.1724 | 91.1 | (2,-1,-1,1) |
| 46.20 | 1.9650 | 6.0 | (2,0,-2,1) |
| 48.39 | 1.8809 | 21.6 | (0,0,0,2) |
| 52.53 | 1.7420 | 1.2 | (3,-1,-2,0) |
| 52.55 | 1.7414 | 1.8 | (1,0,-1,2) |
| 58.38 | 1.5807 | 10.4 | (3,-1,-2,1) |
| 58.38 | 1.5807 | 20.8 | (2,1,-3,1) |
| 60.24 | 1.5363 | 2.6 | (3,0,-3,0) |
| 60.24 | 1.5363 | 1.3 | (0,3,-3,0) |
| 60.26 | 1.5359 | 7.9 | (2,-1,-1,2) |
| 63.88 | 1.4571 | 22.7 | (2,0,-2,2) |
| 63.88 | 1.4571 | 11.3 | (0,2,-2,2) |
| 65.65 | 1.4223 | 15.2 | (3,0,-3,1) |
| 65.65 | 1.4223 | 7.6 | (0,3,-3,1) |
| 70.82 | 1.3305 | 6.6 | (4,-2,-2,0) |
| 70.82 | 1.3305 | 13.2 | (2,2,-4,0) |
| 79.13 | 1.2103 | 8.4 | (4,-1,-3,1) |
| 79.13 | 1.2103 | 4.2 | (1,3,-4,1) |
Energy Properties
Formation Energy/atom
-0.52610
eV/atom
Energy/atom
-5.46394
eV/atom
Energy above Hull
0.0083
eV/atom
Uncorrected Energy
-13.6543
eV/atom
Volume/atom
15.38
ų
c/a Ratio
0.7069
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
108.679
GPa
GVRH
59.669
GPa
Young's Modulus E
151.314
GPa
Poisson Ratio ν
0.268
Pugh Ratio K/G
1.821
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.118
Lame λ
68.900
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
0.7892
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.401%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2802
smaller = more stable mixing
VEC
6.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.667
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10897
Reference Citation
The crystal structure and related material properties of PrAl2Ni3 were obtained from the Materials Project database (MP-ID: mp-10897, 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_PrAl2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32185344
_cell_length_b 5.32185266
_cell_length_c 3.76175416
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000487
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAl2Ni3
_chemical_formula_sum 'Pr1 Al2 Ni3'
_cell_volume 92.26708005
_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
Pr Pr0 1 -0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.33333300 0.66666700 0.00000000 1.0
Al Al2 1 0.66666700 0.33333300 0.00000000 1.0
Ni Ni3 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni4 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni5 1 -0.00000000 0.50000000 0.50000000 1.0
