material

NaGe2N3

ID:

mp-14433

DOI:

10.17188/1190676


Tags: Sodium digermanium nitride

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
Unknown
Formation Energy / Atom
-0.400 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
4.63 g/cm3

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

Decomposes To
Stable
Band Gap
2.327 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 ↑ ↓

  • 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]
Ni (mp-23) <1 1 0> <0 0 1> 0.012 174.6
NdGaO3 (mp-3196) <1 1 1> <0 1 0> 0.016 272.8
MoS2 (mp-1434) <1 0 0> <0 1 0> 0.018 272.8
LiTaO3 (mp-3666) <1 0 1> <0 1 0> 0.029 151.6
ZrO2 (mp-2858) <0 1 0> <0 1 1> 0.039 196.9
BN (mp-984) <1 1 1> <0 1 0> 0.051 272.8
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.051 291.0
CdWO4 (mp-19387) <0 1 0> <0 1 1> 0.054 131.2
Ag (mp-124) <1 1 0> <0 1 0> 0.058 121.3
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.063 239.5
BN (mp-984) <1 1 0> <0 0 1> 0.071 232.8
WS2 (mp-224) <1 0 0> <1 1 0> 0.077 179.6
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.078 311.2
Te2W (mp-22693) <0 1 0> <0 1 0> 0.085 272.8
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.088 90.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.089 174.6
CdS (mp-672) <1 0 0> <1 0 0> 0.091 258.2
C (mp-48) <1 0 0> <1 0 1> 0.093 77.8
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.094 311.2
BN (mp-984) <0 0 1> <0 0 1> 0.094 174.6
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.095 212.2
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.102 232.8
CsI (mp-614603) <1 1 0> <0 1 1> 0.102 262.5
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.112 155.6
LiF (mp-1138) <1 1 1> <0 0 1> 0.115 58.2
AlN (mp-661) <1 0 0> <1 0 0> 0.117 154.9
TiO2 (mp-390) <1 0 1> <1 1 0> 0.128 119.8
Au (mp-81) <1 1 0> <0 1 0> 0.134 121.3
Fe2O3 (mp-24972) <1 0 1> <0 1 0> 0.142 151.6
Mg (mp-153) <1 1 0> <1 0 0> 0.143 258.2
SrTiO3 (mp-4651) <1 0 1> <0 1 1> 0.154 328.1
Au (mp-81) <1 0 0> <0 0 1> 0.160 174.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.164 58.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.165 58.2
AlN (mp-661) <1 1 1> <0 1 1> 0.166 196.9
CsI (mp-614603) <1 0 0> <1 0 1> 0.172 311.2
Mg (mp-153) <1 0 1> <0 1 1> 0.174 131.2
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.177 174.6
Te2W (mp-22693) <0 0 1> <1 1 0> 0.187 179.6
BN (mp-984) <1 0 0> <1 0 1> 0.194 77.8
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.207 333.5
Ag (mp-124) <1 0 0> <0 0 1> 0.208 174.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.210 174.6
BaF2 (mp-1029) <1 1 1> <0 1 0> 0.215 272.8
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.217 258.2
Fe2O3 (mp-24972) <1 0 0> <0 1 0> 0.220 212.2
Cu (mp-30) <1 1 1> <0 1 0> 0.221 90.9
ZnO (mp-2133) <0 0 1> <0 1 0> 0.223 121.3
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.226 311.2
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.229 90.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
239 97 65 0 0 0
97 277 63 0 0 0
65 63 258 0 0 0
0 0 0 63 0 0
0 0 0 0 91 0
0 0 0 0 0 61
Compliance Tensor Sij (10-12Pa-1)
5.1 -1.6 -0.9 0 0 0
-1.6 4.3 -0.7 0 0 0
-0.9 -0.7 4.3 0 0 0
0 0 0 15.9 0 0
0 0 0 0 11 0
0 0 0 0 0 16.3
Shear Modulus GV
80 GPa
Bulk Modulus KV
136 GPa
Shear Modulus GR
76 GPa
Bulk Modulus KR
135 GPa
Shear Modulus GVRH
78 GPa
Bulk Modulus KVRH
135 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.26

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.01960 0.00000
0.00000 0.00000 0.00000 -0.30678 0.00000 0.00000
-0.03108 -0.34705 0.42379 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.42379 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: N Na_pv Ge_d
Final Energy/Atom
-6.1362 eV
Corrected Energy
-73.6339 eV
-73.6339 eV = -73.6339 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
2.97 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
3.06 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
4.14 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
4.23 eV
derivative discontinuity
functional
GLLB-SC
1.17 eV

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ICSD IDs
  • 47100

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)