Navigation

HEAS Data Platform · Materials Science Database

LiVN2

Elasticity Data ELA

MP-ID: mp-1029932 · Space group: Pna2_1 (#33)

Basic Information

Formula
LiVN2
MP-ID
mp-1029932
Elements
3
Sites
16
Density
3.1737
g/cm³
Volume
179.77
ų
Cell a
5.4301
Å
Cell b
6.5924
Å
Cell c
5.0219
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pna2_1
Point Group
mm2
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
21.20 4.1913 89.5 (1,1,0)
22.25 3.9948 100.0 (0,1,1)
27.72 3.2178 21.2 (1,1,1)
31.76 2.8177 40.6 (1,2,0)
32.99 2.7150 27.6 (2,0,0)
35.76 2.5109 40.8 (0,0,2)
35.77 2.5105 8.2 (2,1,0)
36.57 2.4573 50.2 (1,2,1)
37.66 2.3883 17.6 (2,0,1)
40.16 2.2455 9.5 (2,1,1)
41.94 2.1540 14.2 (1,1,2)
44.48 2.0370 5.6 (1,3,0)
45.03 2.0132 7.7 (0,3,1)
48.21 1.8876 6.4 (1,3,1)
48.57 1.8746 13.5 (1,2,2)
49.44 1.8434 8.4 (2,0,2)
51.47 1.7753 5.7 (2,1,2)
52.42 1.7454 1.0 (3,1,0)
53.66 1.7081 4.8 (2,3,0)
55.76 1.6487 9.8 (3,1,1)
55.78 1.6481 13.6 (0,4,0)
56.74 1.6225 6.6 (0,1,3)
56.94 1.6171 2.2 (2,3,1)
58.14 1.5866 23.8 (3,2,0)
Get direct link

Energy Properties

Formation Energy/atom
-1.02597
eV/atom
Energy/atom
-9.70941
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.7094
eV/atom
Volume/atom
11.24
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.287
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
80.750
GPa
GVRH
46.341
GPa
Young's Modulus E
116.699
GPa
Poisson Ratio ν
0.259
Pugh Ratio K/G
1.743
Vickers Hardness Est.
6.850
GPa
Ductility
Ductile
Anisotropy
0.260
Lame λ
49.856
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
0.2600
Homogeneous Poisson ν
0.2590
Debye Temperature
564.4
K
Sound Velocity
4,246.8
m/s
Homogeneity
0.2590

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1029932
Reference Citation

The crystal structure and related material properties of LiVN2 were obtained from the Materials Project database (MP-ID: mp-1029932, 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_LiVN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43008986
_cell_length_b   6.59235818
_cell_length_c   5.02186339
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiVN2
_chemical_formula_sum   'Li4 V4 N8'
_cell_volume   179.76813243
_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  0.58354857  0.87826080  0.99220528  1.0
  Li  Li1  1  0.41645143  0.12173920  0.49220528  1.0
  Li  Li2  1  0.91645143  0.37826080  0.49220528  1.0
  Li  Li3  1  0.08354857  0.62173920  0.99220528  1.0
  V  V4  1  0.57482101  0.37454198  0.00393642  1.0
  V  V5  1  0.42517899  0.62545802  0.50393642  1.0
  V  V6  1  0.92517899  0.87454198  0.50393642  1.0
  V  V7  1  0.07482101  0.12545802  0.00393642  1.0
  N  N8  1  0.55484348  0.39926900  0.35955147  1.0
  N  N9  1  0.44515552  0.60073100  0.85955147  1.0
  N  N10  1  0.94515652  0.89926900  0.85955147  1.0
  N  N11  1  0.05484448  0.10073100  0.35955147  1.0
  N  N12  1  0.60392477  0.84682504  0.41430582  1.0
  N  N13  1  0.39607523  0.15317496  0.91430582  1.0
  N  N14  1  0.89607523  0.34682504  0.91430582  1.0
  N  N15  1  0.10392477  0.65317496  0.41430582  1.0
Get direct link