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PaTi

Traditional Materials TRA

MP-ID: mp-1186423 · Space group: P-6m2 (#187)

Basic Information

Formula
PaTi
MP-ID
mp-1186423
Elements
2
Sites
2
Density
11.0247
g/cm³
Volume
42.01
ų
Cell a
3.0735
Å
Cell b
3.0736
Å
Cell c
5.1335
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.97
°
Space Group
P-6m2
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
17.27 5.1335 100.0 (0,0,0,1)
33.66 2.6626 27.8 (0,1,-1,0)
33.66 2.6624 27.8 (1,0,-1,0)
33.68 2.6614 27.8 (1,-1,0,0)
34.96 2.5667 44.3 (0,0,0,2)
38.07 2.3636 30.1 (0,1,-1,-1)
38.07 2.3635 30.1 (0,1,-1,1)
38.07 2.3635 30.1 (1,0,-1,1)
38.08 2.3634 30.1 (1,0,-1,-1)
38.09 2.3628 30.1 (1,-1,0,1)
38.09 2.3627 30.1 (1,-1,0,-1)
49.31 1.8479 9.9 (0,1,-1,-2)
49.31 1.8479 9.9 (0,1,-1,2)
49.32 1.8479 9.9 (1,0,-1,2)
49.32 1.8478 9.9 (1,0,-1,-2)
49.32 1.8476 9.9 (1,-1,0,2)
49.33 1.8475 9.9 (1,-1,0,-2)
53.55 1.7112 6.0 (0,0,0,3)
60.19 1.5374 9.3 (1,1,-2,0)
60.22 1.5368 9.3 (1,-2,1,0)
60.22 1.5367 9.3 (2,-1,-1,0)
63.13 1.4728 3.7 (1,1,-2,1)
63.13 1.4728 3.7 (1,1,-2,-1)
63.15 1.4723 3.7 (1,-2,1,1)
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Energy Properties

Formation Energy/atom
0.09317
eV/atom
Energy/atom
-44.80372
eV/atom
Energy above Hull
0.0932
eV/atom
Uncorrected Energy
-8.6119
eV/atom
Volume/atom
21.00
ų
c/a Ratio
1.6703

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pa · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.562
Family
Binary Alloy
Matrix Element
Pa · 0.500

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1186423
Reference Citation

The crystal structure and related material properties of PaTi were obtained from the Materials Project database (MP-ID: mp-1186423, 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_PaTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07344507
_cell_length_b   3.07362238
_cell_length_c   5.13346400
_cell_angle_alpha   90.00182224
_cell_angle_beta   89.99766486
_cell_angle_gamma   119.97326717
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaTi
_chemical_formula_sum   'Pa1 Ti1'
_cell_volume   42.00819722
_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
  Pa  Pa0  1  0.66667000  0.33333600  0.75000200  1.0
  Ti  Ti1  1  0.33333100  0.66666300  0.24999700  1.0
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