Navigation

HEAS Data Platform · Materials Science Database

PaPt3

Traditional Materials TRA

MP-ID: mp-862858 · Space group: P6_3/mmc (#194)

Basic Information

Formula
PaPt3
MP-ID
mp-862858
Elements
2
Sites
8
Density
18.8227
g/cm³
Volume
144.03
ų
Cell a
5.7258
Å
Cell b
5.7258
Å
Cell c
5.0726
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
35.39 2.5363 100.0 (0,0,0,2)
36.23 2.4794 23.5 (2,0,-2,0)
36.23 2.4794 23.5 (0,2,-2,0)
36.23 2.4793 23.5 (2,-2,0,0)
40.50 2.2275 52.0 (2,0,-2,-1)
40.50 2.2275 52.0 (0,2,-2,-1)
40.50 2.2275 52.0 (2,0,-2,1)
40.50 2.2275 52.0 (0,2,-2,1)
40.50 2.2275 52.0 (2,-2,0,-1)
40.50 2.2275 52.0 (2,-2,0,1)
51.55 1.7730 8.7 (2,0,-2,-2)
51.55 1.7730 8.7 (0,2,-2,-2)
51.55 1.7730 8.7 (2,0,-2,2)
51.55 1.7730 8.7 (0,2,-2,2)
51.55 1.7730 17.5 (2,-2,0,2)
65.17 1.4315 17.4 (2,2,-4,0)
65.17 1.4315 17.4 (4,-2,-2,0)
65.17 1.4315 17.4 (2,-4,2,0)
66.99 1.3969 12.1 (2,0,-2,-3)
66.99 1.3969 12.1 (0,2,-2,-3)
66.99 1.3969 12.1 (2,0,-2,3)
66.99 1.3969 12.1 (0,2,-2,3)
66.99 1.3969 24.2 (2,-2,0,3)
74.88 1.2682 11.8 (0,0,0,4)
Get direct link

Energy Properties

Formation Energy/atom
-1.11136
eV/atom
Energy/atom
-58.94115
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-58.9411
eV/atom
Volume/atom
18.00
ų
c/a Ratio
0.8859

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pt · 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
0.641
Family
Binary Alloy
Matrix Element
Pt · 0.750

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-862858
Reference Citation

The crystal structure and related material properties of PaPt3 were obtained from the Materials Project database (MP-ID: mp-862858, 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_PaPt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72580834
_cell_length_b   5.72580236
_cell_length_c   5.07262511
_cell_angle_alpha   90.00005827
_cell_angle_beta   90.00006579
_cell_angle_gamma   119.99921715
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaPt3
_chemical_formula_sum   'Pa2 Pt6'
_cell_volume   144.02569679
_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  0.66666531  0.33333247  0.25000348  1.0
  Pa  Pa1  1  0.33333398  0.66666915  0.75000327  1.0
  Pt  Pt2  1  0.83472605  0.16527264  0.75000288  1.0
  Pt  Pt3  1  0.33055092  0.16527383  0.75000290  1.0
  Pt  Pt4  1  0.83472625  0.66944895  0.75000288  1.0
  Pt  Pt5  1  0.16527631  0.83472698  0.24999465  1.0
  Pt  Pt6  1  0.66944614  0.83472520  0.24999855  1.0
  Pt  Pt7  1  0.16527504  0.33055376  0.24999939  1.0
Get direct link