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Ti5P3

Traditional Materials TRA

MP-ID: mp-680570 · Space group: Pnma (#62)

Basic Information

Formula
Ti5P3
MP-ID
mp-680570
Elements
2
Sites
32
Density
4.6970
g/cm³
Volume
469.86
ų
Cell a
6.4897
Å
Cell b
7.4030
Å
Cell c
9.7799
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.14 4.8899 1.6 (0,0,2)
22.77 3.9054 3.2 (1,0,2)
24.04 3.7015 3.8 (0,2,0)
28.99 3.0798 1.1 (2,0,1)
30.28 2.9513 1.9 (0,2,2)
33.13 2.7037 1.6 (2,0,2)
33.35 2.6865 29.5 (1,2,2)
35.34 2.5397 2.4 (2,1,2)
36.76 2.4450 10.2 (0,0,4)
36.84 2.4400 7.5 (2,2,0)
38.01 2.3675 100.0 (2,2,1)
38.79 2.3216 2.0 (0,1,4)
39.05 2.3065 18.9 (1,3,0)
39.17 2.2998 34.1 (2,0,3)
39.36 2.2892 51.0 (1,2,3)
39.38 2.2880 59.4 (1,0,4)
40.17 2.2450 2.0 (1,3,1)
40.97 2.2030 6.7 (0,3,2)
41.30 2.1860 6.0 (1,1,4)
41.35 2.1833 73.9 (2,2,2)
42.81 2.1122 27.8 (3,0,1)
43.38 2.0861 9.2 (1,3,2)
43.59 2.0764 4.6 (3,1,0)
44.41 2.0401 42.9 (0,2,4)
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Energy Properties

Formation Energy/atom
-1.19118
eV/atom
Energy/atom
-12.65306
eV/atom
Energy above Hull
0.0213
eV/atom
Uncorrected Energy
-12.6531
eV/atom
Volume/atom
14.68
ų
c/a Ratio
-

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
Ti · 0.625
Element Family
N/A
Solute Fraction
0.375
Interstitial Fraction
0.375

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.830
Family
Ti-based Alloy
Matrix Element
Ti · 0.625

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-680570
Reference Citation

The crystal structure and related material properties of Ti5P3 were obtained from the Materials Project database (MP-ID: mp-680570, 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_Ti5P3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48971648
_cell_length_b   7.40298322
_cell_length_c   9.77984847
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5P3
_chemical_formula_sum   'Ti20 P12'
_cell_volume   469.85582436
_cell_formula_units_Z   4
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
  Ti  Ti0  1  0.84407120  0.25000000  0.22340249  1.0
  Ti  Ti1  1  0.80543803  0.95493833  0.92707531  1.0
  Ti  Ti2  1  0.14464576  0.25000000  0.79239417  1.0
  Ti  Ti3  1  0.15592880  0.75000000  0.77659751  1.0
  Ti  Ti4  1  0.35535424  0.25000000  0.29239417  1.0
  Ti  Ti5  1  0.69456197  0.95493833  0.42707531  1.0
  Ti  Ti6  1  0.96976597  0.25000000  0.49991986  1.0
  Ti  Ti7  1  0.03023403  0.75000000  0.50008014  1.0
  Ti  Ti8  1  0.19456197  0.04506167  0.07292469  1.0
  Ti  Ti9  1  0.64464576  0.75000000  0.70760583  1.0
  Ti  Ti10  1  0.46976597  0.75000000  0.00008014  1.0
  Ti  Ti11  1  0.69456197  0.54506167  0.42707531  1.0
  Ti  Ti12  1  0.34407120  0.75000000  0.27659751  1.0
  Ti  Ti13  1  0.65592880  0.25000000  0.72340249  1.0
  Ti  Ti14  1  0.30543803  0.04506167  0.57292469  1.0
  Ti  Ti15  1  0.30543803  0.45493833  0.57292469  1.0
  Ti  Ti16  1  0.85535424  0.75000000  0.20760583  1.0
  Ti  Ti17  1  0.19456197  0.45493833  0.07292469  1.0
  Ti  Ti18  1  0.80543803  0.54506167  0.92707531  1.0
  Ti  Ti19  1  0.53023403  0.25000000  -0.00008014  1.0
  P  P20  1  0.42352479  0.75000000  0.51352504  1.0
  P  P21  1  0.92822698  0.99089631  0.67388122  1.0
  P  P22  1  0.92352479  0.25000000  0.98647496  1.0
  P  P23  1  0.42822698  0.49089631  0.82611878  1.0
  P  P24  1  0.07647521  0.75000000  0.01352504  1.0
  P  P25  1  0.07177302  0.49089631  0.32611878  1.0
  P  P26  1  0.57647521  0.25000000  0.48647496  1.0
  P  P27  1  0.57177302  0.50910369  0.17388122  1.0
  P  P28  1  0.57177302  0.99089631  0.17388122  1.0
  P  P29  1  0.92822698  0.50910369  0.67388122  1.0
  P  P30  1  0.07177302  0.00910469  0.32611878  1.0
  P  P31  1  0.42822698  0.00910469  0.82611878  1.0
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