LiNO3
Elasticity Data ELAMP-ID: mp-8180 · Space group: R-3c (#167)
Basic Information
Formula
LiNO3
MP-ID
mp-8180
Elements
3
Sites
10
Density
2.4674
g/cm³
Volume
92.80
ų
Cell a
5.6283
Å
Cell b
5.6283
Å
Cell c
5.6283
Å
α Angle
48.85
°
β Angle
48.85
°
γ Angle
48.85
°
Space Group
R-3c
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.14 | 3.5421 | 100.0 | (1,1,0) |
| 32.81 | 2.7295 | 94.9 | (2,1,1) |
| 36.33 | 2.4726 | 79.7 | (2,2,2) |
| 42.95 | 2.1059 | 18.0 | (0,2,1) |
| 42.95 | 2.1059 | 90.1 | (2,1,0) |
| 46.70 | 1.9451 | 1.2 | (2,0,0) |
| 54.11 | 1.6948 | 4.8 | (3,1,2) |
| 54.46 | 1.6847 | 15.6 | (3,3,2) |
| 61.14 | 1.5157 | 2.5 | (1,-2,0) |
| 61.14 | 1.5157 | 12.4 | (2,0,-1) |
| 67.24 | 1.3923 | 2.3 | (4,3,3) |
| 69.33 | 1.3554 | 7.4 | (3,0,2) |
| 69.33 | 1.3554 | 1.5 | (3,2,0) |
| 69.93 | 1.3452 | 12.9 | (4,2,3) |
| 69.93 | 1.3452 | 2.6 | (4,3,2) |
| 70.02 | 1.3438 | 8.9 | (2,-1,-1) |
| 70.02 | 1.3438 | 4.5 | (1,1,-2) |
| 77.09 | 1.2372 | 4.0 | (4,1,2) |
| 77.16 | 1.2363 | 6.3 | (4,4,4) |
| 81.53 | 1.1807 | 5.2 | (1,4,1) |
| 81.53 | 1.1807 | 2.6 | (4,1,1) |
| 88.42 | 1.1056 | 1.5 | (3,-1,0) |
| 88.42 | 1.1056 | 1.0 | (3,0,-1) |
Energy Properties
Formation Energy/atom
-1.38676
eV/atom
Energy/atom
-6.40498
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.9147
eV/atom
Volume/atom
9.28
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
2.937
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
KVRH
39.770
GPa
GVRH
22.996
GPa
Young's Modulus E
57.840
GPa
Poisson Ratio ν
0.258
Pugh Ratio K/G
1.729
Vickers Hardness Est.
3.596
GPa
Ductility
Ductile
Anisotropy
0.973
Lame λ
24.439
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.200
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.9730
Homogeneous Poisson ν
0.2580
Debye Temperature
714.7
K
Sound Velocity
3,392.3
m/s
Homogeneity
0.2580
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8180
Reference Citation
The crystal structure and related material properties of LiNO3 were obtained from the Materials Project database (MP-ID: mp-8180, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_LiNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62829870
_cell_length_b 5.62829900
_cell_length_c 5.62829896
_cell_angle_alpha 48.85424376
_cell_angle_beta 48.85424111
_cell_angle_gamma 48.85424760
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNO3
_chemical_formula_sum 'Li2 N2 O6'
_cell_volume 92.80084349
_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
Li Li0 1 0.00000000 -0.00000000 0.00000000 1.0
Li Li1 1 0.50000000 0.50000000 0.50000000 1.0
N N2 1 0.25000000 0.25000000 0.25000000 1.0
N N3 1 0.75000000 0.75000000 0.75000000 1.0
O O4 1 0.52022679 0.97977321 0.25000000 1.0
O O5 1 0.25000000 0.52022679 0.97977321 1.0
O O6 1 0.97977321 0.25000000 0.52022679 1.0
O O7 1 0.47977321 0.02022679 0.75000000 1.0
O O8 1 0.75000000 0.47977321 0.02022679 1.0
O O9 1 0.02022679 0.75000000 0.47977321 1.0
