material

LiGe2N3

ID:

mp-1020059

DOI:

10.17188/1350556


Tags: High pressure experimental phase Lithium germanium nitride (1/2/3)

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
Non-magnetic
Formation Energy / Atom
-0.521 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
4.72 g/cm3

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

Decomposes To
Stable
Band Gap
2.763 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
Cmc21 [36]
Hall
C 2c 2
Point Group
mm2
Crystal System
orthorhombic

Band Structure

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

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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]
CdS (mp-672) <0 0 1> <0 0 1> 0.001 107.3
GaN (mp-804) <0 0 1> <0 0 1> 0.004 53.6
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.004 245.5
CsI (mp-614603) <1 1 1> <0 0 1> 0.005 107.3
C (mp-48) <1 0 1> <1 1 0> 0.007 340.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.013 107.3
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.016 53.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.017 107.3
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.020 160.9
TeO2 (mp-2125) <0 1 1> <0 1 0> 0.024 227.2
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.029 98.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.030 107.3
GaN (mp-804) <1 1 1> <0 1 1> 0.032 60.7
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.032 160.9
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.050 369.3
ZnO (mp-2133) <1 0 0> <0 1 0> 0.056 312.4
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.056 196.4
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.064 160.9
LaF3 (mp-905) <0 0 1> <0 0 1> 0.065 321.8
AlN (mp-661) <1 1 1> <1 0 0> 0.066 343.7
Fe2O3 (mp-24972) <1 0 0> <0 1 0> 0.074 142.0
C (mp-66) <1 1 1> <0 1 0> 0.074 312.4
GaSe (mp-1943) <0 0 1> <0 1 0> 0.079 312.4
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.086 312.4
Mg (mp-153) <0 0 1> <0 1 0> 0.086 142.0
NdGaO3 (mp-3196) <0 0 1> <0 1 1> 0.087 60.7
Mg (mp-153) <1 1 1> <0 1 1> 0.090 60.7
GaTe (mp-542812) <1 0 0> <0 1 1> 0.092 182.1
LiGaO2 (mp-5854) <1 1 0> <1 0 1> 0.097 145.4
TiO2 (mp-2657) <1 0 1> <0 1 1> 0.098 182.1
MoSe2 (mp-1634) <1 0 0> <0 1 0> 0.104 255.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.104 53.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.105 53.6
C (mp-66) <1 0 0> <0 1 0> 0.107 255.6
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.109 53.6
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.114 147.3
LiGaO2 (mp-5854) <0 1 1> <0 1 0> 0.126 85.2
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.129 268.2
Cu (mp-30) <1 1 1> <0 1 0> 0.141 312.4
BN (mp-984) <0 0 1> <0 1 0> 0.143 113.6
BN (mp-984) <1 1 0> <0 1 0> 0.146 198.8
GaP (mp-2490) <1 0 0> <0 1 1> 0.148 60.7
CaF2 (mp-2741) <1 0 0> <0 1 1> 0.154 60.7
TiO2 (mp-390) <1 0 0> <1 0 1> 0.182 72.7
WS2 (mp-224) <1 1 1> <0 0 1> 0.189 160.9
MoS2 (mp-1434) <1 1 1> <1 1 1> 0.195 234.2
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.210 218.2
BN (mp-984) <1 0 1> <1 0 0> 0.228 245.5
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.231 142.0
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.242 218.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
230 70 50 0 0 0
70 252 62 0 0 0
50 62 285 0 0 0
0 0 0 74 0 0
0 0 0 0 92 0
0 0 0 0 0 75
Compliance Tensor Sij (10-12Pa-1)
4.9 -1.2 -0.6 0 0 0
-1.2 4.5 -0.8 0 0 0
-0.6 -0.8 3.8 0 0 0
0 0 0 13.5 0 0
0 0 0 0 10.9 0
0 0 0 0 0 13.3
Shear Modulus GV
87 GPa
Bulk Modulus KV
126 GPa
Shear Modulus GR
85 GPa
Bulk Modulus KR
125 GPa
Shear Modulus GVRH
86 GPa
Bulk Modulus KVRH
125 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2AlFeO4 (mp-770629) 0.2513 0.026 4
Li3AlGeO5 (mp-6765) 0.2380 0.000 4
Li3CoSiO5 (mp-763492) 0.2566 0.036 4
Li4NbFe3O8 (mp-773248) 0.2540 0.050 4
Li4MnFe3O8 (mp-773314) 0.2607 0.094 4
CdP2 (mp-12112) 0.3542 0.000 2
ZnP2 (mp-2782) 0.3942 0.000 2
CdP2 (mp-913) 0.3539 0.000 2
ZnP2 (mp-11025) 0.3949 0.000 2
FeO (mp-781777) 0.4033 0.076 2
ZnSiN2 (mp-1020712) 0.3084 0.000 3
Li2GeO3 (mp-15349) 0.2555 0.000 3
Cu2SnTe3 (mp-675880) 0.3087 0.001 3
Li3CuF4 (mp-752895) 0.2931 0.097 3
Fe2CuS3 (mp-603934) 0.3006 0.372 3
Si (mp-971662) 0.6363 0.063 1
Sn (mp-949028) 0.6377 0.027 1
Si (mp-971661) 0.5893 0.082 1
C (mp-1008395) 0.7315 0.331 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
-6.3557 eV
Corrected Energy
-76.2681 eV
-76.2681 eV = -76.2681 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 636887
Submitted by
User remarks:
  • High pressure experimental phase
  • Lithium germanium nitride (1/2/3)

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)