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LiB(CN)4

Elasticity Data ELA

MP-ID: mp-13590 · Space group: P-43m (#215)

Basic Information

Formula
LiB(CN)4
MP-ID
mp-13590
Elements
4
Sites
10
Density
1.1825
g/cm³
Volume
171.06
ų
Cell a
5.5512
Å
Cell b
5.5512
Å
Cell c
5.5512
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
Cubic P
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 16)
2θd (Å)Ihkl
15.97 5.5512 12.1 (1,0,0)
22.65 3.9253 33.8 (1,1,0)
27.84 3.2050 100.0 (1,1,1)
32.25 2.7756 24.2 (2,0,0)
46.26 1.9626 18.5 (2,2,0)
49.24 1.8504 9.1 (3,0,0)
52.10 1.7554 1.1 (3,1,0)
54.85 1.6738 6.5 (3,1,1)
57.51 1.6025 1.6 (2,2,2)
62.61 1.4836 6.8 (3,2,1)
69.86 1.3464 1.1 (3,2,2)
72.20 1.3084 4.9 (4,1,1)
74.51 1.2735 1.7 (3,3,1)
79.05 1.2114 4.7 (4,2,1)
85.74 1.1331 1.5 (4,2,2)
87.95 1.1102 1.8 (4,3,0)
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Energy Properties

Formation Energy/atom
-0.15873
eV/atom
Energy/atom
-8.04526
eV/atom
Energy above Hull
0.3406
eV/atom
Uncorrected Energy
-7.9009
eV/atom
Volume/atom
17.11
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
6.348
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
28.204
GPa
GVRH
6.383
GPa
Young's Modulus E
17.806
GPa
Poisson Ratio ν
0.395
Pugh Ratio K/G
4.419
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.805
Lame λ
23.949
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
C · 0.400
Element Family
Metalloid-Nonmetal
Solute Fraction
0.600
Interstitial Fraction
0.900

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.8050
Homogeneous Poisson ν
0.3950
Debye Temperature
303.6
K
Sound Velocity
2,628.1
m/s
Homogeneity
0.3950

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-13590
Reference Citation

The crystal structure and related material properties of LiB(CN)4 were obtained from the Materials Project database (MP-ID: mp-13590, 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_LiB(CN)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55119500
_cell_length_b   5.55119500
_cell_length_c   5.55119500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiB(CN)4
_chemical_formula_sum   'Li1 B1 C4 N4'
_cell_volume   171.06432574
_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  0.50000000  0.50000000  0.50000000  1.0
  B  B1  1  0.00000000  0.00000000  0.00000000  1.0
  C  C2  1  0.83472500  0.16527500  0.16527500  1.0
  C  C3  1  0.16527500  0.16527500  0.83472500  1.0
  C  C4  1  0.16527500  0.83472500  0.16527500  1.0
  C  C5  1  0.83472500  0.83472500  0.83472500  1.0
  N  N6  1  0.71382900  0.28617100  0.28617100  1.0
  N  N7  1  0.28617100  0.28617100  0.71382900  1.0
  N  N8  1  0.28617100  0.71382900  0.28617100  1.0
  N  N9  1  0.71382900  0.71382900  0.71382900  1.0
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