material

LiV2N3

ID:

mp-1029338


Tags: CNGMD Nitrides

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
NM
Formation Energy / Atom
-1.136 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
4.07 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.009 230.4
AlN (mp-661) <1 1 0> <1 0 1> 0.010 218.4
Ni (mp-23) <1 1 0> <1 1 0> 0.016 192.2
AlN (mp-661) <0 0 1> <0 1 0> 0.049 171.2
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.050 289.4
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.050 289.4
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.050 165.4
YAlO3 (mp-3792) <1 0 0> <0 1 1> 0.053 323.5
CdSe (mp-2691) <1 1 0> <1 0 1> 0.059 218.4
GaSb (mp-1156) <1 1 0> <1 0 1> 0.061 218.4
C (mp-48) <1 0 1> <0 1 1> 0.063 258.8
SiC (mp-11714) <1 0 0> <1 0 0> 0.064 124.0
PbSe (mp-2201) <1 1 0> <1 0 1> 0.069 218.4
Te2W (mp-22693) <0 0 1> <1 1 1> 0.077 153.6
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.077 240.2
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.079 299.5
SiC (mp-8062) <1 1 0> <1 0 1> 0.082 218.4
ZrO2 (mp-2858) <1 0 -1> <0 1 1> 0.082 323.5
C (mp-66) <1 1 0> <1 0 1> 0.087 72.8
Mg (mp-153) <1 0 0> <1 0 0> 0.095 82.7
Ag (mp-124) <1 1 1> <0 0 1> 0.098 59.9
ZnO (mp-2133) <1 0 1> <0 1 0> 0.100 97.8
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.106 218.4
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.107 73.4
InAs (mp-20305) <1 1 0> <1 0 1> 0.118 218.4
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.120 269.0
Au (mp-81) <1 1 1> <0 0 1> 0.126 59.9
InP (mp-20351) <1 0 0> <0 0 1> 0.132 179.7
ZnO (mp-2133) <0 0 1> <1 1 0> 0.137 240.2
Ge (mp-32) <1 1 1> <1 1 1> 0.140 230.4
Cu (mp-30) <1 1 1> <0 0 1> 0.148 179.7
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.152 289.4
SiC (mp-11714) <0 0 1> <1 1 1> 0.156 230.4
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.159 96.1
SiC (mp-7631) <0 0 1> <1 1 1> 0.160 230.4
GaAs (mp-2534) <1 1 1> <1 1 1> 0.164 230.4
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.177 218.4
BN (mp-984) <0 0 1> <1 0 1> 0.178 218.4
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.187 206.7
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.189 230.4
C (mp-66) <1 1 1> <0 0 1> 0.195 179.7
SiC (mp-7631) <1 0 1> <1 0 0> 0.198 330.8
KP(HO2)2 (mp-23959) <0 1 1> <1 0 1> 0.198 218.4
YAlO3 (mp-3792) <1 0 1> <0 1 1> 0.198 194.1
WS2 (mp-224) <1 0 0> <1 1 1> 0.201 230.4
SiC (mp-8062) <1 1 1> <1 1 0> 0.205 336.3
Cu (mp-30) <1 1 0> <1 0 1> 0.208 72.8
SiC (mp-11714) <1 0 1> <1 1 1> 0.211 230.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.212 179.7
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.213 230.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
211 123 61 0 0 0
123 239 69 0 0 0
61 69 391 0 0 0
0 0 0 103 0 0
0 0 0 0 102 0
0 0 0 0 0 23
Compliance Tensor Sij (10-12Pa-1)
6.8 -3.4 -0.5 0 0 0
-3.4 6.1 -0.5 0 0 0
-0.5 -0.5 2.7 0 0 0
0 0 0 9.7 0 0
0 0 0 0 9.8 0
0 0 0 0 0 43.5
Shear Modulus GV
85 GPa
Bulk Modulus KV
150 GPa
Shear Modulus GR
56 GPa
Bulk Modulus KR
146 GPa
Shear Modulus GVRH
70 GPa
Bulk Modulus KVRH
148 GPa
Elastic Anisotropy
2.63
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li4CrO5 (mp-770688) 0.4051 0.021 3
Li2CrO3 (mp-769794) 0.3996 0.007 3
LiNbN2 (mp-1029903) 0.2476 0.000 3
LiZr2N3 (mp-1029297) 0.4262 0.000 3
Li3Al(FeO3)2 (mp-770750) 0.2870 0.064 4
Li2MnAlO4 (mp-770551) 0.3069 0.222 4
Li4Ti3VO8 (mp-763707) 0.3265 0.102 4
Li3Al2VO6 (mp-770362) 0.3284 0.120 4
Li4VO3F2 (mp-764724) 0.2881 0.094 4
MgAl (mp-1094664) 0.7324 0.628 2
MgGa (mp-1095013) 0.7120 0.430 2
AlN (mp-13178) 0.7152 0.115 2
LaS (mp-557579) 0.7223 0.280 2
Ba (mp-1008283) 0.7239 0.728 1
Ba (mp-1061724) 0.7296 0.728 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv V_pv N
Final Energy/Atom
-8.4576 eV
Corrected Energy
-101.4915 eV
-101.4915 eV = -101.4915 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • CNGMD Nitrides

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)