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Li2CN2

Elasticity Data ELA

MP-ID: mp-9610 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2CN2
MP-ID
mp-9610
Elements
3
Sites
5
Density
1.5557
g/cm³
Volume
57.54
ų
Cell a
3.6360
Å
Cell b
3.6360
Å
Cell c
5.0549
Å
α Angle
111.08
°
β Angle
111.08
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 23)
2θd (Å)Ihkl
20.41 4.3522 2.1 (0,0,1)
26.57 3.3551 100.0 (0,1,-1)
26.57 3.3551 100.0 (1,0,-1)
34.90 2.5711 40.0 (1,-1,0)
39.74 2.2679 3.0 (0,1,-2)
39.74 2.2679 9.1 (1,0,1)
40.76 2.2136 11.3 (1,-1,1)
40.76 2.2136 3.8 (1,1,0)
50.18 1.8180 16.5 (0,2,-1)
50.18 1.8180 16.5 (2,0,-1)
55.31 1.6610 13.3 (1,-1,2)
57.67 1.5984 17.2 (2,-1,-1)
57.67 1.5984 5.7 (2,1,-2)
65.84 1.4185 1.6 (2,-1,-2)
65.84 1.4185 1.6 (2,-1,1)
73.70 1.2855 3.9 (2,-2,0)
73.70 1.2855 3.9 (2,2,-2)
75.20 1.2635 8.8 (1,-1,3)
79.91 1.2004 1.7 (0,3,-2)
79.91 1.2004 1.7 (3,0,-2)
81.87 1.1766 1.5 (0,1,-4)
81.87 1.1766 4.4 (1,0,-4)
87.81 1.1117 1.0 (1,3,-1)
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Energy Properties

Formation Energy/atom
-0.80286
eV/atom
Energy/atom
-7.39849
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.3985
eV/atom
Volume/atom
11.51
ų
c/a Ratio
1.3902

Electronic Properties

Metallic
Non-metal
Band Gap
3.740
eV
Direct Gap
Yes
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
49.164
GPa
GVRH
19.417
GPa
Young's Modulus E
51.474
GPa
Poisson Ratio ν
0.326
Pugh Ratio K/G
2.532
Vickers Hardness Est.
0.824
GPa
Ductility
Brittle
Anisotropy
2.382
Lame λ
36.219
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.400
Element Family
Alkali-AlkEarth
Solute Fraction
0.600
Interstitial Fraction
0.600

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.3820
Homogeneous Poisson ν
0.3260
Debye Temperature
521.9
K
Sound Velocity
3,959.1
m/s
Homogeneity
0.3260

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-9610
Reference Citation

The crystal structure and related material properties of Li2CN2 were obtained from the Materials Project database (MP-ID: mp-9610, 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_Li2CN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63601344
_cell_length_b   3.63601425
_cell_length_c   5.05489390
_cell_angle_alpha   111.07887903
_cell_angle_beta   111.07887572
_cell_angle_gamma   90.00000834
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CN2
_chemical_formula_sum   'Li2 C1 N2'
_cell_volume   57.53869290
_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  0.75000000  0.25000000  0.50000000  1.0
  Li  Li1  1  0.25000000  0.75000000  0.50000000  1.0
  C  C2  1  0.00000000  0.00000000  -0.00000000  1.0
  N  N3  1  0.14128495  0.14128495  0.28256790  1.0
  N  N4  1  0.85871505  0.85871505  0.71743210  1.0
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