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Th3Pt5

Traditional Materials TRA

MP-ID: mp-1078992 · Space group: P-62m (#189)

Basic Information

Formula
Th3Pt5
MP-ID
mp-1078992
Elements
2
Sites
8
Density
14.9746
g/cm³
Volume
185.36
ų
Cell a
7.7000
Å
Cell b
7.7000
Å
Cell c
3.6099
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
No
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
23.10 3.8500 3.8 (2,-1,-1,0)
24.66 3.6099 7.4 (0,0,0,1)
26.74 3.3342 10.5 (2,0,-2,0)
34.05 2.6334 100.0 (2,-1,-1,1)
35.62 2.5204 20.3 (3,-1,-2,0)
36.69 2.4493 12.8 (2,0,-2,1)
40.59 2.2228 50.6 (3,0,-3,0)
43.81 2.0666 19.1 (3,-1,-2,1)
47.22 1.9250 1.3 (4,-2,-2,0)
48.07 1.8928 1.8 (3,0,-3,1)
50.57 1.8050 12.7 (0,0,0,2)
53.98 1.6986 17.8 (4,-2,-2,1)
55.09 1.6671 1.3 (4,0,-4,0)
58.11 1.5873 2.5 (2,0,-2,2)
60.52 1.5298 4.3 (3,2,-5,0)
60.52 1.5298 2.2 (5,-2,-3,0)
61.24 1.5135 3.4 (4,0,-4,1)
63.38 1.4675 7.9 (3,-1,-2,2)
63.98 1.4552 1.4 (5,-1,-4,0)
66.37 1.4086 10.9 (5,-2,-3,1)
66.76 1.4012 23.9 (3,0,-3,2)
69.67 1.3496 20.0 (5,-1,-4,1)
73.84 1.2833 5.0 (6,-3,-3,0)
75.43 1.2602 2.2 (6,-2,-4,0)
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Energy Properties

Formation Energy/atom
-0.92879
eV/atom
Energy/atom
-60.66183
eV/atom
Energy above Hull
0.4130
eV/atom
Uncorrected Energy
-7.3958
eV/atom
Volume/atom
23.17
ų
c/a Ratio
0.4688

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0098
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pt · 0.625
Element Family
N/A
Solute Fraction
0.375
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.399
Family
Binary Alloy
Matrix Element
Pt · 0.625

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1078992
Reference Citation

The crystal structure and related material properties of Th3Pt5 were obtained from the Materials Project database (MP-ID: mp-1078992, 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_Th3Pt5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.69999800
_cell_length_b   7.69999811
_cell_length_c   3.60991100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999954
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th3Pt5
_chemical_formula_sum   'Th3 Pt5'
_cell_volume   185.35673002
_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
  Th  Th0  1  0.00000000  0.27422200  0.00000000  1.0
  Th  Th1  1  0.72577800  0.72577800  0.00000000  1.0
  Th  Th2  1  0.27422200  0.00000000  0.00000000  1.0
  Pt  Pt3  1  0.33333300  0.66666700  0.00000000  1.0
  Pt  Pt4  1  0.66666700  0.33333300  0.00000000  1.0
  Pt  Pt5  1  0.00000000  0.65934100  0.50000000  1.0
  Pt  Pt6  1  0.34065900  0.34065900  0.50000000  1.0
  Pt  Pt7  1  0.65934100  0.00000000  0.50000000  1.0
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