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LiNbN2

Elasticity Data ELA

MP-ID: mp-1029903 · Space group: Pnma (#62)

Basic Information

Formula
LiNbN2
MP-ID
mp-1029903
Elements
3
Sites
16
Density
4.4313
g/cm³
Volume
191.65
ų
Cell a
6.1335
Å
Cell b
7.3625
Å
Cell c
4.2440
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
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
18.83 4.7125 100.0 (1,1,0)
24.21 3.6769 92.9 (0,1,1)
28.27 3.1564 49.6 (1,2,0)
28.30 3.1536 20.2 (1,1,1)
29.12 3.0668 24.9 (2,0,0)
31.60 2.8310 28.6 (2,1,0)
35.44 2.5327 55.7 (1,2,1)
36.14 2.4857 25.0 (2,0,1)
38.21 2.3551 13.3 (2,1,1)
39.55 2.2785 18.0 (1,3,0)
42.55 2.1245 7.4 (0,3,1)
42.61 2.1220 31.3 (0,0,2)
45.17 2.0075 11.5 (1,3,1)
46.96 1.9349 17.2 (1,1,2)
47.45 1.9162 6.6 (2,3,0)
49.52 1.8406 17.6 (0,4,0)
51.10 1.7874 34.2 (3,2,0)
51.12 1.7869 15.1 (3,1,1)
51.92 1.7610 15.9 (1,2,2)
52.39 1.7464 2.0 (2,3,1)
52.44 1.7450 8.4 (2,0,2)
54.00 1.6980 12.3 (2,1,2)
56.53 1.6281 1.1 (1,4,1)
58.48 1.5782 5.3 (2,4,0)
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Energy Properties

Formation Energy/atom
-1.08877
eV/atom
Energy/atom
-12.43334
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.4333
eV/atom
Volume/atom
11.98
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.142
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
110.992
GPa
GVRH
59.002
GPa
Young's Modulus E
150.362
GPa
Poisson Ratio ν
0.274
Pugh Ratio K/G
1.881
Vickers Hardness Est.
7.373
GPa
Ductility
Brittle
Anisotropy
1.741
Lame λ
71.657
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.7410
Homogeneous Poisson ν
0.2740
Debye Temperature
528.5
K
Sound Velocity
4,062.8
m/s
Homogeneity
0.2740

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1029903
Reference Citation

The crystal structure and related material properties of LiNbN2 were obtained from the Materials Project database (MP-ID: mp-1029903, 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_LiNbN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13353759
_cell_length_b   7.36250723
_cell_length_c   4.24402026
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNbN2
_chemical_formula_sum   'Li4 Nb4 N8'
_cell_volume   191.65237874
_cell_formula_units_Z   4
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  0.57697804  0.39240879  0.94264668  1.0
  Li  Li1  1  0.42302196  0.60759121  0.44264668  1.0
  Li  Li2  1  0.92302196  0.89240879  0.44264668  1.0
  Li  Li3  1  0.07697804  0.10759121  0.94264668  1.0
  Nb  Nb4  1  0.58205765  0.86552135  0.94234035  1.0
  Nb  Nb5  1  0.41794235  0.13447865  0.44234035  1.0
  Nb  Nb6  1  0.91794235  0.36552135  0.44234035  1.0
  Nb  Nb7  1  0.08205765  0.63447865  0.94234035  1.0
  N  N8  1  0.58978118  0.35514693  0.44250180  1.0
  N  N9  1  0.41021882  0.64485307  0.94250180  1.0
  N  N10  1  0.91021882  0.85514693  0.94250180  1.0
  N  N11  1  0.08978118  0.14485307  0.44250180  1.0
  N  N12  1  0.57975187  0.89655940  0.44251117  1.0
  N  N13  1  0.42024813  0.10344060  0.94251117  1.0
  N  N14  1  0.92024813  0.39655940  0.94251117  1.0
  N  N15  1  0.07975187  0.60344060  0.44251117  1.0
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