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LiSi2N3

Elasticity Data ELA

MP-ID: mp-5853 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiSi2N3
MP-ID
mp-5853
Elements
3
Sites
12
Density
3.0077
g/cm³
Volume
116.09
ų
Cell a
4.7777
Å
Cell b
5.2826
Å
Cell c
5.3039
Å
α Angle
119.87
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Cmc2_1
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
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
19.30 4.5995 75.5 (0,0,1)
19.38 4.5810 37.7 (0,1,-1)
26.96 3.3066 100.0 (1,1,-1)
33.80 2.6519 78.3 (0,1,-2)
33.94 2.6413 35.0 (0,2,-1)
37.65 2.3889 67.1 (2,0,0)
38.84 2.3187 28.4 (1,1,-2)
38.84 2.3187 28.4 (1,1,1)
38.96 2.3116 36.1 (1,2,-1)
42.65 2.1200 3.8 (2,0,1)
42.69 2.1182 3.6 (2,1,-1)
43.83 2.0654 4.5 (1,2,-2)
43.83 2.0654 4.5 (1,2,0)
51.49 1.7749 10.8 (2,1,-2)
51.49 1.7749 10.8 (2,1,1)
51.59 1.7717 12.3 (2,2,-1)
52.68 1.7374 2.5 (0,1,-3)
52.68 1.7374 2.5 (0,1,2)
52.94 1.7295 5.2 (0,3,-2)
55.46 1.6568 4.6 (2,0,2)
56.35 1.6328 5.2 (1,1,-3)
56.44 1.6303 5.7 (1,2,-3)
56.44 1.6303 5.7 (1,2,1)
56.60 1.6262 1.1 (1,3,-2)
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Energy Properties

Formation Energy/atom
-1.32399
eV/atom
Energy/atom
-7.61973
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.2493
eV/atom
Volume/atom
9.67
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
5.014
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
158.088
GPa
GVRH
121.468
GPa
Young's Modulus E
290.103
GPa
Poisson Ratio ν
0.194
Pugh Ratio K/G
1.301
Vickers Hardness Est.
21.353
GPa
Ductility
Ductile
Anisotropy
0.094
Lame λ
77.109
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
0.833

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0940
Homogeneous Poisson ν
0.1940
Debye Temperature
979.4
K
Sound Velocity
7,011.4
m/s
Homogeneity
0.1940

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-5853
Reference Citation

The crystal structure and related material properties of LiSi2N3 were obtained from the Materials Project database (MP-ID: mp-5853, 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_LiSi2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77771838
_cell_length_b   5.28261569
_cell_length_c   5.30391717
_cell_angle_alpha   119.86724743
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSi2N3
_chemical_formula_sum   'Li2 Si4 N6'
_cell_volume   116.08506068
_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  0.00248280  0.65710338  -0.00000000  1.0
  Li  Li1  1  0.50248280  0.34289662  0.00000000  1.0
  Si  Si2  1  0.01290356  0.99785627  0.66842090  1.0
  Si  Si3  1  0.51290356  0.00214373  0.33157910  1.0
  Si  Si4  1  0.51290356  0.67056262  0.66842090  1.0
  Si  Si5  1  0.01290356  0.32943738  0.33157910  1.0
  N  N6  1  0.37435488  0.94144558  0.60412762  1.0
  N  N7  1  0.87435488  0.05855442  0.39587238  1.0
  N  N8  1  0.93328132  0.27482287  -0.00000000  1.0
  N  N9  1  0.43328132  0.72517713  0.00000000  1.0
  N  N10  1  0.37435488  0.33731797  0.39587238  1.0
  N  N11  1  0.87435488  0.66268203  0.60412762  1.0
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