material

Li2GeN2

ID:

mp-1029776


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
-0.578 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
3.66 g/cm3

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

Decomposes To
Stable
Band Gap
2.710 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.007 185.5
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.010 268.9
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.010 268.9
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.012 337.2
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.015 93.2
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.018 161.4
CeO2 (mp-20194) <1 1 1> <0 1 0> 0.018 155.4
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.018 322.7
Si (mp-149) <1 1 1> <0 1 0> 0.018 155.4
SiC (mp-11714) <0 0 1> <0 1 0> 0.019 124.3
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.019 161.4
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.019 222.6
SiC (mp-7631) <0 0 1> <0 1 0> 0.020 124.3
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.021 268.9
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.023 155.4
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.025 322.7
NaCl (mp-22862) <1 1 1> <0 1 0> 0.026 279.7
BN (mp-984) <0 0 1> <1 1 1> 0.027 186.4
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.033 111.3
TiO2 (mp-390) <0 0 1> <1 0 1> 0.035 215.1
C (mp-48) <1 0 0> <0 1 0> 0.037 248.6
Al (mp-134) <1 0 0> <1 0 1> 0.041 161.4
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.041 222.6
GdScO3 (mp-5690) <1 0 1> <0 1 0> 0.042 341.9
ZnO (mp-2133) <1 0 0> <0 1 1> 0.042 193.6
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.045 322.7
CdS (mp-672) <1 1 1> <1 1 1> 0.051 310.6
ZrO2 (mp-2858) <1 1 0> <0 1 1> 0.051 242.0
InSb (mp-20012) <1 0 0> <0 0 1> 0.055 222.6
SiC (mp-11714) <1 0 1> <1 0 1> 0.064 161.4
LiF (mp-1138) <1 1 1> <0 1 0> 0.068 341.9
GaSe (mp-1943) <1 0 1> <0 1 0> 0.070 279.7
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.071 248.6
Cu (mp-30) <1 0 0> <0 0 1> 0.071 259.6
SiC (mp-7631) <1 1 1> <1 1 1> 0.081 248.5
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.083 222.6
SrTiO3 (mp-4651) <1 1 0> <0 1 0> 0.086 62.2
GdScO3 (mp-5690) <1 1 1> <0 1 0> 0.091 217.6
GaP (mp-2490) <1 1 1> <0 1 0> 0.101 155.4
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.103 185.5
GaN (mp-804) <1 1 1> <0 0 1> 0.104 185.5
CdTe (mp-406) <1 1 0> <0 0 1> 0.106 185.5
ZrO2 (mp-2858) <1 1 1> <0 1 0> 0.112 155.4
TbScO3 (mp-31119) <1 0 1> <0 1 0> 0.113 341.9
LiF (mp-1138) <1 1 0> <1 1 1> 0.113 186.4
ZrO2 (mp-2858) <0 1 1> <0 1 0> 0.114 279.7
InSb (mp-20012) <1 1 0> <0 0 1> 0.116 185.5
YVO4 (mp-19133) <1 1 0> <1 0 1> 0.124 322.7
CsI (mp-614603) <1 0 0> <0 1 0> 0.126 62.2
TePb (mp-19717) <1 1 0> <0 0 1> 0.128 185.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
110 50 32 0 9 0
50 156 83 0 20 0
32 83 217 0 -31 0
0 0 0 71 0 30
9 20 -31 0 26 0
0 0 0 30 0 51
Compliance Tensor Sij (10-12Pa-1)
10.8 -2.4 -1.2 0 -3.4 0
-2.4 13.6 -7.5 0 -18.8 0
-1.2 -7.5 10.4 0 18.9 0
0 0 0 18.5 0 -10.8
-3.4 -18.8 18.9 0 77.9 0
0 0 0 -10.8 0 26
Shear Modulus GV
51 GPa
Bulk Modulus KV
91 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
80 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
85 GPa
Elastic Anisotropy
4.43
Poisson's Ratio
0.30

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.77 0.00 0.08
0.00 4.87 0.00
0.08 0.00 5.05
Dielectric Tensor εij (total)
57.75 0.00 -0.92
0.00 13.11 0.00
-0.92 0.00 11.87
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.89
Polycrystalline dielectric constant εpoly
(total)
27.58
Refractive Index n
2.21
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na2MnO2 (mp-565246) 0.5132 0.000 3
Na5NiO4 (mp-32318) 0.5592 0.000 3
Na5GaO4 (mp-7656) 0.5711 0.000 3
K5TlO4 (mp-14439) 0.5313 0.000 3
Na5FeO4 (mp-19537) 0.5615 0.005 3
Na2Li2CoO4 (mp-763254) 0.6542 0.022 4
Ba2Li3NbN4 (mp-567658) 0.5862 0.006 4
Ba2Li3TaN4 (mp-573677) 0.5788 0.000 4
SrLi2CrN3 (mp-629430) 0.5254 0.000 4
K2Na3InO4 (mp-504962) 0.6201 0.000 4
MgSi2 (mp-1073539) 0.7038 0.214 2
Ti4H3 (mp-1078123) 0.6887 0.041 2
Si (mp-676011) 0.6960 0.436 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 Ge_d N
Final Energy/Atom
-5.4463 eV
Corrected Energy
-108.9253 eV
-108.9253 eV = -108.9253 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)