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Na6Ti2O7

Elasticity Data ELA

MP-ID: mp-778364 · Space group: P2/c (#13)

Basic Information

Formula
Na6Ti2O7
MP-ID
mp-778364
Elements
3
Sites
30
Density
2.7411
g/cm³
Volume
418.81
ų
Cell a
5.2161
Å
Cell b
8.8288
Å
Cell c
10.2307
Å
α Angle
62.74
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic 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
17.50 5.0684 61.3 (0,1,2)
19.62 4.5247 4.5 (1,0,1)
20.30 4.3750 19.4 (1,1,1)
22.13 4.0173 32.4 (0,2,2)
22.66 3.9241 24.2 (0,2,0)
24.49 3.6350 12.8 (1,1,2)
24.85 3.5825 33.0 (1,1,-1)
26.00 3.4276 2.8 (1,0,2)
26.79 3.3284 7.8 (0,1,-2)
28.04 3.1827 5.1 (1,2,2)
28.46 3.1358 14.0 (1,2,0)
31.41 2.8478 3.1 (1,1,3)
31.90 2.8058 17.4 (1,1,-2)
32.72 2.7369 61.3 (1,2,3)
33.46 2.6778 43.1 (1,2,-1)
34.21 2.6210 2.1 (1,0,3)
34.39 2.6080 100.0 (2,0,0)
35.25 2.5464 2.8 (1,3,2)
35.51 2.5281 2.2 (1,3,1)
35.82 2.5070 2.2 (2,0,1)
36.30 2.4750 2.1 (2,1,0)
36.46 2.4645 4.3 (0,2,-2)
38.50 2.3384 6.5 (1,3,0)
38.79 2.3215 1.0 (0,3,4)
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Energy Properties

Formation Energy/atom
-2.54876
eV/atom
Energy/atom
-6.44723
eV/atom
Energy above Hull
0.0043
eV/atom
Uncorrected Energy
-8.3780
eV/atom
Volume/atom
13.96
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
3.414
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
46.367
GPa
GVRH
25.335
GPa
Young's Modulus E
64.295
GPa
Poisson Ratio ν
0.269
Pugh Ratio K/G
1.830
Vickers Hardness Est.
3.533
GPa
Ductility
Brittle
Anisotropy
1.361
Lame λ
29.477
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.467
Element Family
Metalloid-Nonmetal
Solute Fraction
0.533
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.3610
Homogeneous Poisson ν
0.2690
Debye Temperature
476.4
K
Sound Velocity
3,382.8
m/s
Homogeneity
0.2690

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-778364
Reference Citation

The crystal structure and related material properties of Na6Ti2O7 were obtained from the Materials Project database (MP-ID: mp-778364, 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_Na6Ti2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21608665
_cell_length_b   8.82882967
_cell_length_c   10.23073193
_cell_angle_alpha   62.73841030
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na6Ti2O7
_chemical_formula_sum   'Na12 Ti4 O14'
_cell_volume   418.81238850
_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
  Na  Na0  1  0.23171934  0.33603351  0.87924519  1.0
  Na  Na1  1  0.77527723  0.57272480  0.86228386  1.0
  Na  Na2  1  0.80241618  0.06537912  0.84686148  1.0
  Na  Na3  1  0.77527723  0.42727520  0.63771614  1.0
  Na  Na4  1  0.23171934  0.66396649  0.62075481  1.0
  Na  Na5  1  0.80241618  0.93462088  0.65313852  1.0
  Na  Na6  1  0.19758382  0.06537912  0.34686148  1.0
  Na  Na7  1  0.76828066  0.33603351  0.37924519  1.0
  Na  Na8  1  0.22472277  0.57272480  0.36228386  1.0
  Na  Na9  1  0.19758382  0.93462088  0.15313852  1.0
  Na  Na10  1  0.22472277  0.42727520  0.13771614  1.0
  Na  Na11  1  0.76828066  0.66396649  0.12075481  1.0
  Ti  Ti12  1  0.30459456  0.78706847  0.89593654  1.0
  Ti  Ti13  1  0.30459456  0.21293153  0.60406346  1.0
  Ti  Ti14  1  0.69540544  0.78706847  0.39593654  1.0
  Ti  Ti15  1  0.69540544  0.21293153  0.10406346  1.0
  O  O16  1  0.78763413  0.27502921  0.91422501  1.0
  O  O17  1  0.23043215  0.60954632  0.86035135  1.0
  O  O18  1  0.64685789  0.80935582  0.88699678  1.0
  O  O19  1  0.23043215  0.39045368  0.63964865  1.0
  O  O20  1  0.16867832  0.00000000  0.75000000  1.0
  O  O21  1  0.78763413  0.72497079  0.58577499  1.0
  O  O22  1  0.64685789  0.19064418  0.61300322  1.0
  O  O23  1  0.35314211  0.80935582  0.38699678  1.0
  O  O24  1  0.21236587  0.27502921  0.41422501  1.0
  O  O25  1  0.83132168  0.00000000  0.25000000  1.0
  O  O26  1  0.76956785  0.60954632  0.36035135  1.0
  O  O27  1  0.35314211  0.19064418  0.11300322  1.0
  O  O28  1  0.76956785  0.39045368  0.13964865  1.0
  O  O29  1  0.21236587  0.72497079  0.08577499  1.0
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