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Li5NbO5

Elasticity Data ELA

MP-ID: mp-770649 · Space group: C2/m (#12)

Basic Information

Formula
Li5NbO5
MP-ID
mp-770649
Elements
3
Sites
11
Density
3.0882
g/cm³
Volume
111.63
ų
Cell a
5.3342
Å
Cell b
5.3342
Å
Cell c
5.8851
Å
α Angle
72.58
°
β Angle
72.58
°
γ Angle
44.80
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
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
15.92 5.5680 100.0 (0,0,1)
19.02 4.6661 32.4 (1,1,0)
20.50 4.3331 52.5 (1,1,1)
23.88 3.7270 86.5 (1,0,0)
27.01 3.3008 25.3 (1,0,1)
28.67 3.1142 24.3 (1,1,-1)
30.54 2.9271 17.4 (1,0,-1)
31.65 2.8273 8.5 (1,1,2)
32.15 2.7840 6.8 (0,0,2)
35.77 2.5101 10.8 (2,1,1)
36.37 2.4704 2.7 (2,1,0)
36.63 2.4535 8.6 (2,2,1)
37.75 2.3831 2.8 (1,0,2)
38.59 2.3330 4.6 (2,2,0)
41.69 2.1666 25.1 (2,2,2)
42.20 2.1413 11.2 (2,1,2)
42.88 2.1091 23.0 (1,1,-2)
42.99 2.1038 9.1 (1,0,-2)
43.74 2.0695 7.6 (2,1,-1)
44.58 2.0326 22.1 (1,-1,0)
46.43 1.9557 4.3 (1,1,3)
46.84 1.9395 5.4 (2,2,-1)
47.63 1.9094 10.7 (1,-1,1)
48.88 1.8635 5.4 (2,0,0)
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Energy Properties

Formation Energy/atom
-2.54220
eV/atom
Energy/atom
-6.57726
eV/atom
Energy above Hull
0.0084
eV/atom
Uncorrected Energy
-6.2650
eV/atom
Volume/atom
10.15
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
2.924
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
99.640
GPa
GVRH
64.543
GPa
Young's Modulus E
159.245
GPa
Poisson Ratio ν
0.234
Pugh Ratio K/G
1.544
Vickers Hardness Est.
10.777
GPa
Ductility
Ductile
Anisotropy
0.536
Lame λ
56.611
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.455
Element Family
Alkali-AlkEarth
Solute Fraction
0.545
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5360
Homogeneous Poisson ν
0.2340
Debye Temperature
819.1
K
Sound Velocity
5,065.8
m/s
Homogeneity
0.2340

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-770649
Reference Citation

The crystal structure and related material properties of Li5NbO5 were obtained from the Materials Project database (MP-ID: mp-770649, 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_Li5NbO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33421009
_cell_length_b   5.33421009
_cell_length_c   5.88505410
_cell_angle_alpha   72.57994822
_cell_angle_beta   72.57994822
_cell_angle_gamma   44.79761965
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5NbO5
_chemical_formula_sum   'Li5 Nb1 O5'
_cell_volume   111.63087049
_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
  Li  Li0  1  0.71295500  0.71295500  0.65632900  1.0
  Li  Li1  1  0.69228300  0.69228300  0.14024700  1.0
  Li  Li2  1  0.00000000  0.00000000  0.50000000  1.0
  Li  Li3  1  0.30771700  0.30771700  0.85975300  1.0
  Li  Li4  1  0.28704500  0.28704500  0.34367100  1.0
  Nb  Nb5  1  0.00000000  0.00000000  0.00000000  1.0
  O  O6  1  0.85496100  0.85496100  0.82531100  1.0
  O  O7  1  0.84207800  0.84207800  0.31749300  1.0
  O  O8  1  0.50000000  0.50000000  0.00000000  1.0
  O  O9  1  0.15792200  0.15792200  0.68250700  1.0
  O  O10  1  0.14503900  0.14503900  0.17468900  1.0
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