material

MgGeN2

ID:

mp-7798

DOI:

10.17188/1306506


Tags: Magnesium germanium nitride (1/1/2) Magnesium germanium 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
NM
Formation Energy / Atom
-0.769 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
4.29 g/cm3

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

Decomposes To
Stable
Band Gap
2.636 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
Pna21 [33]
Hall
P 2c 2n
Point Group
mm2
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 23502 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
BN (mp-984) <1 1 1> <0 1 1> 0.018 136.0
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.022 145.1
GaN (mp-804) <1 1 0> <0 0 1> 0.024 29.0
MgO (mp-1265) <1 1 0> <0 0 1> 0.026 232.1
LiAlO2 (mp-3427) <0 0 1> <0 1 1> 0.027 136.0
BN (mp-984) <0 0 1> <1 1 0> 0.034 152.5
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.035 145.1
Mg (mp-153) <1 0 0> <0 0 1> 0.042 116.0
SiO2 (mp-6930) <1 1 1> <0 1 1> 0.046 317.4
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.046 111.0
Mg (mp-153) <1 1 0> <0 0 1> 0.048 29.0
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.049 116.0
LiF (mp-1138) <1 1 1> <1 1 0> 0.049 203.3
GaSe (mp-1943) <0 0 1> <1 1 0> 0.059 50.8
WS2 (mp-224) <1 1 1> <0 0 1> 0.062 319.1
MoS2 (mp-1434) <1 1 1> <1 0 1> 0.077 235.1
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.078 87.0
ZnO (mp-2133) <1 1 1> <1 0 1> 0.082 94.1
InAs (mp-20305) <1 0 0> <0 1 1> 0.092 226.7
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.099 87.0
ZnTe (mp-2176) <1 0 0> <0 1 1> 0.110 226.7
AlN (mp-661) <1 0 1> <1 1 1> 0.113 234.1
InP (mp-20351) <1 0 0> <1 0 1> 0.119 141.1
C (mp-66) <1 1 0> <1 1 1> 0.122 234.1
LiNbO3 (mp-3731) <1 0 1> <0 1 0> 0.123 313.6
ZrO2 (mp-2858) <0 1 1> <0 1 1> 0.125 272.0
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.129 87.0
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.130 188.1
GaP (mp-2490) <1 1 0> <0 0 1> 0.134 87.0
CdTe (mp-406) <1 1 0> <1 0 0> 0.141 185.1
InSb (mp-20012) <1 1 0> <1 0 0> 0.156 185.1
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.157 174.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.158 296.1
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.163 203.1
SiC (mp-8062) <1 0 0> <0 1 1> 0.164 226.7
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.165 101.7
CdS (mp-672) <1 0 1> <0 0 1> 0.169 261.1
ZrO2 (mp-2858) <0 0 1> <0 1 1> 0.170 136.0
BN (mp-984) <1 0 0> <1 1 0> 0.170 152.5
Te2Mo (mp-602) <1 0 1> <1 0 1> 0.171 282.2
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.172 278.8
Ni (mp-23) <1 1 0> <1 0 0> 0.174 296.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.174 296.1
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.175 94.1
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.178 188.1
TePb (mp-19717) <1 1 0> <1 0 0> 0.186 185.1
CdSe (mp-2691) <1 1 0> <0 1 1> 0.187 272.0
AlN (mp-661) <1 0 0> <0 0 1> 0.188 174.1
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.189 87.0
ZnTe (mp-2176) <1 1 0> <0 1 1> 0.191 272.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
260 114 68 0 0 0
114 256 90 0 0 0
68 90 267 0 0 0
0 0 0 89 0 0
0 0 0 0 70 0
0 0 0 0 0 97
Compliance Tensor Sij (10-12Pa-1)
4.9 -1.9 -0.6 0 0 0
-1.9 5.2 -1.3 0 0 0
-0.6 -1.3 4.3 0 0 0
0 0 0 11.2 0 0
0 0 0 0 14.3 0
0 0 0 0 0 10.4
Shear Modulus GV
85 GPa
Bulk Modulus KV
147 GPa
Shear Modulus GR
83 GPa
Bulk Modulus KR
147 GPa
Shear Modulus GVRH
84 GPa
Bulk Modulus KVRH
147 GPa
Elastic Anisotropy
0.12
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 -0.40232 0.00000
0.00000 0.00000 0.00000 -0.25095 0.00000 0.00000
-0.43602 -0.57669 1.08627 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
1.30486 C/m2
Crystallographic Direction vmax
0.00000
1.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.11 0.00 0.00
0.00 4.88 0.00
0.00 0.00 5.08
Dielectric Tensor εij (total)
9.42 0.00 0.00
0.00 8.63 0.00
0.00 0.00 10.12
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.03
Polycrystalline dielectric constant εpoly
(total)
9.39
Refractive Index n
2.24
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiGaO2 (mp-5854) 0.1944 0.000 3
MnGeN2 (mp-20692) 0.1150 0.117 3
ZnSiN2 (mp-1020712) 0.2234 0.000 3
TiZnN2 (mp-1016108) 0.2187 0.000 3
ZnGeN2 (mp-2979) 0.1846 0.000 3
Li2AlCoO4 (mp-770553) 0.1208 0.062 4
Li2AlNiO4 (mp-770357) 0.1071 0.079 4
Li2AlNiO4 (mp-769762) 0.1042 0.072 4
Li2AlCoO4 (mp-769760) 0.1293 0.063 4
Li2AlFeO4 (mp-772267) 0.1253 0.017 4
CdP2 (mp-913) 0.3289 0.000 2
ZnP2 (mp-2782) 0.2591 0.000 2
ZnP2 (mp-11025) 0.2607 0.000 2
FeO (mp-781777) 0.2693 0.085 2
CdP2 (mp-12112) 0.3298 0.000 2
Sn (mp-949028) 0.4689 0.027 1
Si (mp-971662) 0.4673 0.063 1
C (mp-1078845) 0.3811 0.265 1
C (mp-1080826) 0.4614 0.298 1
Ge (mp-1091415) 0.4910 0.022 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: Mg_pv Ge_d N
Final Energy/Atom
-6.3019 eV
Corrected Energy
-100.8304 eV
-100.8304 eV = -100.8304 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 290871
  • 636948
  • 23502
Submitted by
User remarks:
  • Magnesium germanium nitride (1/1/2)

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)