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Ti3O5

Traditional Materials TRA

MP-ID: mp-8057 · Space group: Cmcm (#63)

Basic Information

Formula
Ti3O5
MP-ID
mp-8057
Elements
2
Sites
16
Density
4.0022
g/cm³
Volume
185.55
ų
Cell a
3.7715
Å
Cell b
5.2639
Å
Cell c
10.0115
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
111.01
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
Yes
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
17.72 5.0058 21.7 (0,0,2)
18.05 4.9141 74.8 (0,1,0)
25.29 3.5214 99.8 (1,-1,0)
25.30 3.5208 100.0 (1,0,0)
25.40 3.5068 12.6 (0,1,2)
25.40 3.5067 12.6 (0,1,-2)
26.84 3.3219 4.8 (1,-1,1)
26.84 3.3219 4.8 (1,-1,-1)
26.84 3.3214 4.8 (1,0,1)
26.84 3.3214 4.8 (1,0,-1)
31.05 2.8801 3.0 (1,-1,2)
31.05 2.8801 3.0 (1,-1,-2)
31.05 2.8798 3.0 (1,0,2)
31.05 2.8798 3.0 (1,0,-2)
32.43 2.7608 68.3 (0,1,3)
32.43 2.7607 68.3 (0,1,-3)
35.88 2.5029 5.1 (0,0,4)
36.32 2.4736 16.8 (1,-2,0)
36.33 2.4730 16.8 (1,1,0)
36.57 2.4570 13.2 (0,2,0)
37.12 2.4223 9.7 (1,-1,3)
37.12 2.4222 9.7 (1,-1,-3)
37.12 2.4221 9.7 (1,0,3)
37.12 2.4221 9.6 (1,0,-3)
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Energy Properties

Formation Energy/atom
-3.38213
eV/atom
Energy/atom
-9.43542
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.8009
eV/atom
Volume/atom
11.60
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
3.9990
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.021550
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 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
0.679
Family
Binary Alloy
Matrix Element
O · 0.625

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-8057
Reference Citation

The crystal structure and related material properties of Ti3O5 were obtained from the Materials Project database (MP-ID: mp-8057, 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_Ti3O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77145261
_cell_length_b   5.26389427
_cell_length_c   10.01151384
_cell_angle_alpha   89.99976343
_cell_angle_beta   89.99978833
_cell_angle_gamma   111.00604882
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3O5
_chemical_formula_sum   'Ti6 O10'
_cell_volume   185.54518944
_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
  Ti  Ti0  1  0.30071156  0.60129938  0.24998441  1.0
  Ti  Ti1  1  0.69928944  0.39870062  0.75001559  1.0
  Ti  Ti2  1  0.63011082  0.26042830  0.05809173  1.0
  Ti  Ti3  1  0.36988918  0.73957170  0.94190827  1.0
  Ti  Ti4  1  0.36989855  0.73959301  0.55809392  1.0
  Ti  Ti5  1  0.63010145  0.26040699  0.44190608  1.0
  O  O6  1  0.27090936  0.54186656  0.75003584  1.0
  O  O7  1  0.72909064  0.45813344  0.24996416  1.0
  O  O8  1  0.55205096  0.10424290  0.87741181  1.0
  O  O9  1  0.44794904  0.89575710  0.12258819  1.0
  O  O10  1  0.44792671  0.89569968  0.37741848  1.0
  O  O11  1  0.55207329  0.10430032  0.62258152  1.0
  O  O12  1  0.18274553  0.36554207  0.43223848  1.0
  O  O13  1  0.81725447  0.63445793  0.56776152  1.0
  O  O14  1  0.81726801  0.63447924  0.93228947  1.0
  O  O15  1  0.18273199  0.36552076  0.06771053  1.0
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