Navigation

HEAS Data Platform · Materials Science Database

Pa2Nb8Al2Pt3

High-Entropy Materials HEA

MP-ID: mp-3297610 · Space group: P4_2/m (#84)

Basic Information

Formula
Pa2Nb8Al2Pt3
MP-ID
mp-3297610
Elements
4
Sites
30
Density
11.3127
g/cm³
Volume
541.50
ų
Cell a
10.0362
Å
Cell b
10.0362
Å
Cell c
5.3761
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/m
Point Group
4/m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
8.81 10.0362 27.5 (1,0,0)
12.47 7.0967 25.3 (1,1,0)
17.67 5.0181 3.6 (2,0,0)
19.78 4.4883 14.2 (2,1,0)
20.73 4.2853 1.0 (1,1,1)
24.26 3.6684 14.6 (2,0,1)
25.86 3.4454 7.1 (2,1,1)
28.12 3.1737 8.5 (3,1,0)
30.18 2.9614 11.7 (2,2,1)
31.50 2.8404 4.6 (3,0,1)
32.16 2.7835 5.4 (3,2,0)
32.77 2.7330 13.7 (3,1,1)
33.33 2.6880 27.4 (0,0,2)
34.54 2.5965 2.9 (1,0,2)
35.72 2.5138 1.1 (1,1,2)
36.35 2.4719 2.3 (3,2,1)
36.93 2.4341 51.9 (4,1,0)
37.97 2.3695 27.5 (2,0,2)
38.04 2.3656 24.4 (3,3,0)
39.06 2.3061 61.1 (2,1,2)
39.64 2.2736 2.3 (4,0,1)
40.69 2.2174 100.0 (4,1,1)
41.72 2.1652 44.9 (3,3,1)
42.18 2.1426 3.2 (2,2,2)
Get direct link

Energy Properties

Formation Energy/atom
-0.54422
eV/atom
Energy/atom
-35.17836
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.1784
eV/atom
Volume/atom
18.05
ų
c/a Ratio
0.5357

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0111
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nb · 0.533
Element Family
4d-TM
Solute Fraction
0.467
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1945
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.9307
J/mol·K
Ω Parameter
0.6840
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.442%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2801
smaller = more stable mixing
VEC
5.846
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-32.593
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8616
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297610
Reference Citation

The crystal structure and related material properties of Pa2Nb8Al2Pt3 were obtained from the Materials Project database (MP-ID: mp-3297610, 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_Pa2Nb8Al2Pt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.03617347
_cell_length_b   10.03617347
_cell_length_c   5.37606973
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pa2Nb8Al2Pt3
_chemical_formula_sum   'Pa4 Nb16 Al4 Pt6'
_cell_volume   541.50342973
_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  0.39733269  0.39171614  0.00000000  1.0
  Pa  Pa1  1  0.89171614  0.10266731  0.50000000  1.0
  Pa  Pa2  1  0.10828386  0.89733269  0.50000000  1.0
  Pa  Pa3  1  0.60266731  0.60828386  0.00000000  1.0
  Nb  Nb4  1  0.13525397  0.46125499  0.00000000  1.0
  Nb  Nb5  1  0.96125499  0.36474603  0.50000000  1.0
  Nb  Nb6  1  0.03874501  0.63525397  0.50000000  1.0
  Nb  Nb7  1  0.86474603  0.53874501  0.00000000  1.0
  Nb  Nb8  1  0.37615554  0.96259120  0.50000000  1.0
  Nb  Nb9  1  0.62384446  0.03740880  0.50000000  1.0
  Nb  Nb10  1  0.46259120  0.12384446  0.00000000  1.0
  Nb  Nb11  1  0.53740880  0.87615554  0.00000000  1.0
  Nb  Nb12  1  0.18077518  0.18627764  0.24908155  1.0
  Nb  Nb13  1  0.68627764  0.31922482  0.74908155  1.0
  Nb  Nb14  1  0.31372236  0.68077518  0.74908155  1.0
  Nb  Nb15  1  0.81922482  0.81372236  0.24908155  1.0
  Nb  Nb16  1  0.31372236  0.68077518  0.25091845  1.0
  Nb  Nb17  1  0.68627764  0.31922482  0.25091845  1.0
  Nb  Nb18  1  0.18077518  0.18627764  0.75091845  1.0
  Nb  Nb19  1  0.81922482  0.81372236  0.75091845  1.0
  Al  Al20  1  0.23985622  0.43448883  0.50000000  1.0
  Al  Al21  1  0.76014378  0.56551117  0.50000000  1.0
  Al  Al22  1  0.93448883  0.26014378  0.00000000  1.0
  Al  Al23  1  0.06551117  0.73985622  0.00000000  1.0
  Pt  Pt24  1  0.00000000  0.00000000  0.00000000  1.0
  Pt  Pt25  1  0.50000000  0.50000000  0.50000000  1.0
  Pt  Pt26  1  0.26593203  0.93180823  0.00000000  1.0
  Pt  Pt27  1  0.43180823  0.23406797  0.50000000  1.0
  Pt  Pt28  1  0.56819177  0.76593203  0.50000000  1.0
  Pt  Pt29  1  0.73406797  0.06819177  0.00000000  1.0
Get direct link