Navigation

HEAS Data Platform · Materials Science Database

PaAl3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-862844 · Space group: P6_3/mmc (#194)

Basic Information

Formula
PaAl3
MP-ID
mp-862844
Elements
2
Sites
8
Density
6.6852
g/cm³
Volume
154.98
ų
Cell a
6.2825
Å
Cell b
6.2825
Å
Cell c
4.5342
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.29 5.4408 32.5 (1,-1,0,0)
16.29 5.4408 16.2 (1,0,-1,0)
25.57 3.4832 100.0 (1,-1,0,1)
25.57 3.4832 50.0 (1,0,-1,1)
28.41 3.1412 24.9 (1,-2,1,0)
28.41 3.1412 24.9 (1,1,-2,0)
28.41 3.1412 24.9 (2,-1,-1,0)
32.92 2.7204 19.1 (2,-2,0,0)
32.92 2.7204 9.5 (2,0,-2,0)
38.60 2.3327 75.0 (2,-2,0,1)
38.60 2.3327 37.5 (2,0,-2,1)
39.76 2.2671 23.7 (0,0,0,2)
43.23 2.0927 6.2 (1,-1,0,2)
43.23 2.0927 3.1 (1,0,-1,2)
44.03 2.0564 5.7 (2,-3,1,0)
44.03 2.0564 5.7 (3,-2,-1,0)
44.03 2.0564 5.7 (3,-1,-2,0)
48.62 1.8728 15.2 (2,-3,1,1)
48.62 1.8728 15.2 (3,-2,-1,1)
48.62 1.8728 15.2 (3,-1,-2,1)
49.59 1.8383 11.3 (1,-2,1,2)
49.59 1.8383 22.6 (2,-1,-1,2)
50.31 1.8136 5.0 (0,3,-3,0)
50.31 1.8136 5.0 (3,-3,0,0)
Get direct link

Energy Properties

Formation Energy/atom
-0.28586
eV/atom
Energy/atom
-24.54894
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.5489
eV/atom
Volume/atom
19.37
ų
c/a Ratio
0.7217

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0002
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
95.953
GPa
GVRH
49.122
GPa
Young's Modulus E
125.884
GPa
Poisson Ratio ν
0.281
Pugh Ratio K/G
1.953
Vickers Hardness Est.
5.917
GPa
Ductility
Brittle
Anisotropy
0.921
Lame λ
63.205
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
0.806
Family
Al-based Alloy
Matrix Element
Al · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.9210
Homogeneous Poisson ν
0.2810
Debye Temperature
524.9
K
Sound Velocity
3,020.7
m/s
Homogeneity
0.2810

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-862844
Reference Citation

The crystal structure and related material properties of PaAl3 were obtained from the Materials Project database (MP-ID: mp-862844, 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_PaAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28246663
_cell_length_b   6.28248343
_cell_length_c   4.53416718
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00008136
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaAl3
_chemical_formula_sum   'Pa2 Al6'
_cell_volume   154.98488546
_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
  Pa  Pa0  1  0.33333300  0.66666600  0.74999800  1.0
  Pa  Pa1  1  0.66666600  0.33333200  0.24999800  1.0
  Al  Al2  1  0.14664847  0.29329895  0.24999800  1.0
  Al  Al3  1  0.70670105  0.85335253  0.24999800  1.0
  Al  Al4  1  0.14665047  0.85335253  0.24999800  1.0
  Al  Al5  1  0.85335253  0.70670105  0.74999800  1.0
  Al  Al6  1  0.29329695  0.14664747  0.74999800  1.0
  Al  Al7  1  0.85335153  0.14664747  0.74999800  1.0
Get direct link