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Ti6O11

Traditional Materials TRA

MP-ID: mp-30524 · Space group: P-1 (#2)

Basic Information

Formula
Ti6O11
MP-ID
mp-30524
Elements
2
Sites
34
Density
4.2805
g/cm³
Volume
359.38
ų
Cell a
5.5644
Å
Cell b
7.1280
Å
Cell c
9.7357
Å
α Angle
89.91
°
β Angle
100.53
°
γ Angle
108.49
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic 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
9.26 9.5542 3.0 (0,0,1)
17.12 5.1786 3.3 (1,0,0)
17.84 4.9706 9.5 (1,0,-1)
18.57 4.7771 2.5 (0,0,2)
21.03 4.2253 1.7 (1,0,1)
22.77 3.9052 47.4 (1,0,-2)
26.42 3.3738 3.1 (0,2,0)
26.48 3.3663 77.2 (1,-2,0)
27.50 3.2434 5.3 (0,2,-1)
27.52 3.2413 15.1 (1,-2,-1)
27.73 3.2167 3.9 (1,0,2)
28.02 3.1848 1.1 (0,0,3)
28.59 3.1225 6.6 (0,2,1)
28.68 3.1127 72.1 (1,-2,1)
29.98 2.9804 100.0 (1,0,-3)
31.51 2.8394 5.1 (1,-2,-2)
31.53 2.8379 7.7 (0,2,-2)
33.43 2.6805 26.9 (0,2,2)
33.54 2.6717 1.9 (1,-2,2)
34.09 2.6300 7.6 (2,0,-1)
34.64 2.5893 41.1 (2,0,0)
35.83 2.5064 41.3 (1,0,3)
36.09 2.4885 1.8 (1,2,-1)
36.14 2.4853 2.8 (2,0,-2)
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Energy Properties

Formation Energy/atom
-3.43497
eV/atom
Energy/atom
-9.42324
eV/atom
Energy above Hull
0.0138
eV/atom
Uncorrected Energy
-11.7082
eV/atom
Volume/atom
10.57
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
4.0754
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.011340
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.647
Element Family
N/A
Solute Fraction
0.353
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.682
Family
Binary Alloy
Matrix Element
O · 0.647

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-30524
Reference Citation

The crystal structure and related material properties of Ti6O11 were obtained from the Materials Project database (MP-ID: mp-30524, 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_Ti6O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56435157
_cell_length_b   7.12801541
_cell_length_c   9.73572192
_cell_angle_alpha   89.90935394
_cell_angle_beta   100.53000427
_cell_angle_gamma   108.49487591
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti6O11
_chemical_formula_sum   'Ti12 O22'
_cell_volume   359.37603114
_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  0.23173280  0.64093810  0.08545245  1.0
  Ti  Ti1  1  0.76826720  0.35906190  0.91454755  1.0
  Ti  Ti2  1  0.22551000  0.13697517  0.08226618  1.0
  Ti  Ti3  1  0.77449000  0.86302483  0.91773382  1.0
  Ti  Ti4  1  0.69010351  0.42947388  0.25593306  1.0
  Ti  Ti5  1  0.30989649  0.57052612  0.74406694  1.0
  Ti  Ti6  1  0.69145781  0.92724698  0.25932566  1.0
  Ti  Ti7  1  0.30854219  0.07275302  0.74067434  1.0
  Ti  Ti8  1  0.18663719  0.69698874  0.43816016  1.0
  Ti  Ti9  1  0.81336281  0.30301126  0.56183984  1.0
  Ti  Ti10  1  0.17574556  0.19439046  0.43109774  1.0
  Ti  Ti11  1  0.82425444  0.80560954  0.56890226  1.0
  O  O12  1  0.09816279  0.35917152  0.02601130  1.0
  O  O13  1  0.90183721  0.64082848  0.97398870  1.0
  O  O14  1  0.59533409  0.30026655  0.07577124  1.0
  O  O15  1  0.40466591  0.69973345  0.92422876  1.0
  O  O16  1  0.87652509  0.98387001  0.11034297  1.0
  O  O17  1  0.12347491  0.01612999  0.88965703  1.0
  O  O18  1  0.35996584  0.92089422  0.15280556  1.0
  O  O19  1  0.64003416  0.07910578  0.84719444  1.0
  O  O20  1  0.56305941  0.64074058  0.20331218  1.0
  O  O21  1  0.43694059  0.35925942  0.79668782  1.0
  O  O22  1  0.05472768  0.57349558  0.25726245  1.0
  O  O23  1  0.94527232  0.42650442  0.74273755  1.0
  O  O24  1  0.34301754  0.26318511  0.28294569  1.0
  O  O25  1  0.65698246  0.73681489  0.71705431  1.0
  O  O26  1  0.81514987  0.20484578  0.35621716  1.0
  O  O27  1  0.18485013  0.79515422  0.64378284  1.0
  O  O28  1  0.47135757  0.17181994  0.56558345  1.0
  O  O29  1  0.01417490  0.90288170  0.39187264  1.0
  O  O30  1  0.52864243  0.82818006  0.43441655  1.0
  O  O31  1  0.78856034  0.54265823  0.46648743  1.0
  O  O32  1  0.21143966  0.45734177  0.53351257  1.0
  O  O33  1  0.98582510  0.09711830  0.60812736  1.0
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