material

Sr7GeN6

ID:

mp-568436

DOI:

10.17188/1274437


Tags: High pressure experimental phase Heptastrontium germanium hexanitride

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
-0.753 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
4.74 g/cm3

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

Decomposes To
Stable
Band Gap
1.131 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
Pbcn [60]
Hall
-P 2n 2ab
Point Group
mmm
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 ↑ ↓

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]
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.002 184.7
MgF2 (mp-1249) <1 1 1> <0 1 1> 0.004 120.5
GaSe (mp-1943) <0 0 1> <0 1 0> 0.012 277.1
InSb (mp-20012) <1 0 0> <0 0 1> 0.020 309.5
Al (mp-134) <1 1 0> <0 0 1> 0.021 232.1
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.021 180.2
CdTe (mp-406) <1 0 0> <0 0 1> 0.025 309.5
Ni (mp-23) <1 1 0> <0 1 0> 0.028 277.1
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.035 232.1
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.049 232.1
CdTe (mp-406) <1 1 0> <0 1 0> 0.055 184.7
InSb (mp-20012) <1 1 0> <0 1 0> 0.066 184.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.075 154.8
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.076 232.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.077 154.8
ZnO (mp-2133) <1 0 1> <0 1 0> 0.078 277.1
LiF (mp-1138) <1 1 1> <0 0 1> 0.078 232.1
C (mp-66) <1 1 1> <0 0 1> 0.079 154.8
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.079 309.5
GaN (mp-804) <0 0 1> <0 0 1> 0.088 232.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.089 154.8
Si (mp-149) <1 1 1> <0 0 1> 0.091 154.8
MoSe2 (mp-1634) <1 1 0> <1 0 1> 0.094 180.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.095 77.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.095 77.4
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.097 232.1
LiF (mp-1138) <1 1 0> <0 0 1> 0.104 232.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.126 154.8
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.138 277.1
MgO (mp-1265) <1 1 0> <0 1 0> 0.148 277.1
ZnO (mp-2133) <1 0 0> <0 1 0> 0.157 277.1
BN (mp-984) <1 1 1> <0 0 1> 0.159 309.5
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.178 77.4
GaSe (mp-1943) <1 1 1> <0 0 1> 0.213 232.1
GaP (mp-2490) <1 1 1> <0 0 1> 0.247 154.8
TePb (mp-19717) <1 0 0> <0 0 1> 0.262 309.5
Au (mp-81) <1 1 0> <0 1 0> 0.271 277.1
TiO2 (mp-390) <0 0 1> <1 1 0> 0.289 187.2
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.314 154.8
Al (mp-134) <1 1 1> <0 0 1> 0.326 232.1
TePb (mp-19717) <1 1 0> <0 1 1> 0.329 120.5
C (mp-48) <0 0 1> <0 0 1> 0.331 309.5
SiC (mp-8062) <1 1 0> <0 1 1> 0.340 241.0
Cu (mp-30) <1 1 1> <0 0 1> 0.379 154.8
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.410 277.1
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.413 232.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.413 232.1
GaSe (mp-1943) <1 1 0> <0 1 1> 0.425 120.5
BN (mp-984) <1 1 0> <0 0 1> 0.463 309.5
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.482 309.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
99 44 28 0 0 0
44 112 32 0 0 0
28 32 128 0 0 0
0 0 0 35 0 0
0 0 0 0 35 0
0 0 0 0 0 45
Compliance Tensor Sij (10-12Pa-1)
12.6 -4.5 -1.7 0 0 0
-4.5 11.2 -1.8 0 0 0
-1.7 -1.8 8.7 0 0 0
0 0 0 28.6 0 0
0 0 0 0 28.8 0
0 0 0 0 0 22.2
Shear Modulus GV
39 GPa
Bulk Modulus KV
61 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
61 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
61 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca2AlAgO5 (mvc-5154) 0.4909 0.108 4
Rb3NaPbO4 (mp-554584) 0.5809 0.000 4
CsK4TlO4 (mp-562074) 0.5502 0.000 4
KNa4GaO4 (mp-14428) 0.5080 0.000 4
CsK4GaO4 (mp-14429) 0.4600 0.000 4
Ge3Pt2 (mp-571640) 0.7177 0.000 2
Tl4S3 (mp-2753) 0.6584 0.008 2
Na3GeSe3 (mp-18411) 0.4721 0.000 3
Ca7GeN6 (mp-570555) 0.1498 0.006 3
Cs4ZrO4 (mp-28543) 0.4946 0.000 3
Rb7(FeO4)2 (mp-555566) 0.4886 0.000 3
Na3FeO4 (mp-774374) 0.5012 0.050 3
Na2MnPO4F (mp-566286) 0.6768 0.000 5
Sr6Li2Cr2N8O (mp-565485) 0.6839 0.246 5
Na2CoPO4F (mp-19563) 0.7015 0.008 5
Li2CrPO4F (mp-763748) 0.7076 0.052 5
Li2CoPO4F (mp-770624) 0.7084 0.050 5
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: Sr_sv Ge_d N
Final Energy/Atom
-5.3339 eV
Corrected Energy
-298.7001 eV
-298.7001 eV = -298.7001 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 249784
Submitted by
User remarks:
  • High pressure experimental phase
  • Heptastrontium germanium hexanitride

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)