material

SrMg2N2

ID:

mp-10550

DOI:

10.17188/1187193


Tags: Strontium dimagnesium 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
-0.853 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
3.71 g/cm3

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

Decomposes To
Stable
Band Gap
1.692 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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%)

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]
CdS (mp-672) <0 0 1> <0 0 1> 0.000 46.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.001 184.0
InP (mp-20351) <1 1 1> <0 0 1> 0.003 184.0
BN (mp-984) <0 0 1> <0 0 1> 0.008 103.5
KTaO3 (mp-3614) <1 1 0> <1 1 1> 0.016 252.0
MgO (mp-1265) <1 1 1> <0 0 1> 0.017 218.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.021 80.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.031 46.0
Al (mp-134) <1 1 0> <1 1 1> 0.039 252.0
Cu (mp-30) <1 0 0> <0 0 1> 0.045 92.0
KCl (mp-23193) <1 1 0> <1 0 0> 0.045 116.6
C (mp-48) <1 0 0> <1 0 1> 0.052 286.0
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.062 323.1
NaCl (mp-22862) <1 0 0> <1 1 0> 0.064 161.6
AlN (mp-661) <1 0 0> <1 1 1> 0.065 126.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.067 46.0
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.067 70.0
PbS (mp-21276) <1 0 0> <1 1 0> 0.069 323.1
Te2W (mp-22693) <1 1 1> <0 0 1> 0.069 115.0
Mg (mp-153) <1 0 1> <0 0 1> 0.077 149.5
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.080 80.8
InSb (mp-20012) <1 1 0> <1 1 1> 0.090 126.0
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.092 46.0
Te2W (mp-22693) <1 0 1> <1 1 0> 0.093 201.9
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.095 80.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.096 149.5
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.099 172.5
Ni (mp-23) <1 0 0> <1 1 0> 0.106 161.6
MoS2 (mp-1434) <1 1 0> <1 0 1> 0.107 234.0
CdTe (mp-406) <1 1 0> <1 1 1> 0.107 126.0
WS2 (mp-224) <1 1 0> <0 0 1> 0.109 310.4
MgO (mp-1265) <1 0 0> <1 1 0> 0.110 161.6
AlN (mp-661) <1 0 1> <1 1 1> 0.112 126.0
Al (mp-134) <1 0 0> <1 1 0> 0.115 80.8
InP (mp-20351) <1 0 0> <1 1 0> 0.127 323.1
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.130 172.5
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.133 172.5
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.136 161.0
MgO (mp-1265) <1 1 0> <0 0 1> 0.137 229.9
LiF (mp-1138) <1 1 1> <1 0 1> 0.142 286.0
GaP (mp-2490) <1 1 0> <0 0 1> 0.145 172.5
Cu (mp-30) <1 1 0> <0 0 1> 0.150 92.0
KCl (mp-23193) <1 0 0> <1 1 0> 0.151 40.4
GaTe (mp-542812) <0 0 1> <0 0 1> 0.153 229.9
AlN (mp-661) <0 0 1> <0 0 1> 0.155 34.5
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.161 323.1
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.165 229.9
LaF3 (mp-905) <1 1 0> <0 0 1> 0.166 92.0
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.169 163.2
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.172 275.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
186 48 50 -17 0 -0
48 186 50 17 -0 -0
50 50 179 -0 0 -0
-17 17 -0 78 -0 -0
0 -0 0 -0 78 -17
-0 -0 -0 -0 -17 69
Compliance Tensor Sij (10-12Pa-1)
6.3 -1.4 -1.4 1.6 0 0
-1.4 6.3 -1.4 -1.6 0 0
-1.4 -1.4 6.3 0 0 0
1.6 -1.6 0 13.5 0 0
0 0 0 0 13.5 3.3
0 0 0 0 3.3 15.3
Shear Modulus GV
72 GPa
Bulk Modulus KV
94 GPa
Shear Modulus GR
69 GPa
Bulk Modulus KR
94 GPa
Shear Modulus GVRH
70 GPa
Bulk Modulus KVRH
94 GPa
Elastic Anisotropy
0.24
Poisson's Ratio
0.20

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.01 0.00 0.00
0.00 6.01 0.00
0.00 0.00 6.48
Dielectric Tensor εij (total)
16.30 -0.00 0.00
-0.00 16.30 0.00
0.00 0.00 23.02
Polycrystalline dielectric constant εpoly
(electronic contribution)
6.17
Polycrystalline dielectric constant εpoly
(total)
18.54
Refractive Index n
2.48
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: N Mg_pv Sr_sv
Final Energy/Atom
-5.0082 eV
Corrected Energy
-25.0411 eV
-25.0411 eV = -25.0411 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 410826

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)