material

Mg2SbN3

ID:

mp-1029378


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
-0.567 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
4.22 g/cm3

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

Decomposes To
Stable
Band Gap
1.358 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

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]
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 0.003 355.1
GaTe (mp-542812) <1 0 0> <1 0 0> 0.005 224.4
Mg (mp-153) <1 0 1> <0 0 1> 0.016 246.5
LaF3 (mp-905) <1 0 1> <1 0 0> 0.018 280.5
C (mp-48) <0 0 1> <0 1 0> 0.021 258.2
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.022 290.5
YAlO3 (mp-3792) <1 0 0> <0 1 0> 0.026 161.4
TiO2 (mp-390) <0 0 1> <0 1 0> 0.035 290.5
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.040 280.5
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.049 280.5
AlN (mp-661) <0 0 1> <1 0 0> 0.051 168.3
DyScO3 (mp-31120) <0 1 1> <0 1 0> 0.057 161.4
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.058 224.4
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.064 308.1
YAlO3 (mp-3792) <1 1 0> <0 1 1> 0.069 278.3
TbScO3 (mp-31119) <0 1 1> <0 1 0> 0.071 161.4
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.076 184.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.077 123.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.078 123.3
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.079 56.1
DyScO3 (mp-31120) <0 1 0> <0 1 0> 0.084 129.1
C (mp-48) <1 1 0> <1 0 0> 0.086 168.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.089 123.3
Au (mp-81) <1 0 0> <0 1 1> 0.093 69.6
AlN (mp-661) <1 1 0> <0 1 0> 0.101 161.4
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.102 280.5
SiC (mp-11714) <1 1 1> <1 0 1> 0.102 166.7
Ag (mp-124) <1 0 0> <0 1 1> 0.103 69.6
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.111 168.3
ZrO2 (mp-2858) <0 1 1> <0 1 1> 0.115 278.3
SiC (mp-11714) <1 0 1> <1 0 0> 0.127 224.4
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.129 308.1
ZrO2 (mp-2858) <1 1 -1> <0 1 0> 0.133 225.9
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.135 61.6
Cu (mp-30) <1 1 0> <0 0 1> 0.141 184.9
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.142 323.6
GaN (mp-804) <1 0 0> <1 0 0> 0.147 168.3
TiO2 (mp-390) <1 1 1> <1 1 0> 0.150 323.6
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.167 129.1
GaN (mp-804) <1 0 1> <1 1 0> 0.168 194.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.169 184.9
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.174 308.1
ZnO (mp-2133) <1 0 1> <0 1 1> 0.176 139.1
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.181 56.1
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.184 61.6
NdGaO3 (mp-3196) <0 1 1> <0 1 0> 0.187 258.2
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.191 224.4
TiO2 (mp-390) <1 0 1> <1 0 0> 0.195 280.5
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.198 129.1
MoSe2 (mp-1634) <1 0 1> <0 1 1> 0.200 208.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
193 84 70 0 0 0
84 203 75 0 0 0
70 75 179 0 0 0
0 0 0 60 0 0
0 0 0 0 61 0
0 0 0 0 0 57
Compliance Tensor Sij (10-12Pa-1)
6.7 -2.1 -1.7 0 0 0
-2.1 6.5 -1.9 0 0 0
-1.7 -1.9 7 0 0 0
0 0 0 16.7 0 0
0 0 0 0 16.3 0
0 0 0 0 0 17.5
Shear Modulus GV
59 GPa
Bulk Modulus KV
115 GPa
Shear Modulus GR
59 GPa
Bulk Modulus KR
114 GPa
Shear Modulus GVRH
59 GPa
Bulk Modulus KVRH
114 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.28

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.50790 0.48341 -1.23055 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
1.41630 C/m2
Crystallographic Direction vmax
0.00000
-1.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.46 0.00 0.00
0.00 5.37 0.00
0.00 0.00 6.13
Dielectric Tensor εij (total)
9.09 0.00 0.00
0.00 8.70 0.00
0.00 0.00 11.29
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.65
Polycrystalline dielectric constant εpoly
(total)
9.69
Refractive Index n
2.38
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiGaO2 (mp-5854) 0.1882 0.000 3
Al2CO (mp-772624) 0.1967 0.076 3
MgSnN2 (mp-1029791) 0.1787 0.000 3
TiZnN2 (mp-1016108) 0.1676 0.000 3
LiSn2N3 (mp-1029294) 0.1616 0.070 3
Li4Fe3CoO8 (mp-771610) 0.1577 0.068 4
LiCo7O7F (mp-764039) 0.1583 0.052 4
Li4FeCo3O8 (mp-773339) 0.1839 0.103 4
LiCo5O5F (mp-764225) 0.1678 0.061 4
Li4VGa3O8 (mp-772233) 0.1775 0.039 4
PmH (mp-863656) 0.1570 0.000 2
MnO (mp-999539) 0.1593 0.062 2
TbSe (mp-10645) 0.1642 0.527 2
CdO (mp-13119) 0.1602 0.007 2
ZrN (mp-13126) 0.1718 0.444 2
Ge (mp-1007760) 0.3300 0.020 1
Si (mp-165) 0.3338 0.011 1
C (mp-47) 0.3375 0.160 1
Ge (mp-1091415) 0.4249 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 Sb N
Final Energy/Atom
-5.7657 eV
Corrected Energy
-69.1886 eV
-69.1886 eV = -69.1886 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)