material

Na3OsN2

ID:

mp-1029595


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
-0.164 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.005 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
4.55 g/cm3

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

Decomposes To
Na + Os + NaN3
Band Gap
0.713 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

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]
Mg (mp-153) <1 0 0> <0 1 0> 0.002 334.5
Al (mp-134) <1 0 0> <0 1 1> 0.010 277.5
YAlO3 (mp-3792) <1 1 0> <0 1 0> 0.011 334.5
C (mp-48) <1 1 0> <1 1 -1> 0.011 267.7
Ga2O3 (mp-886) <1 1 0> <1 0 1> 0.012 220.0
KCl (mp-23193) <1 0 0> <0 1 0> 0.012 286.7
ZrO2 (mp-2858) <1 0 -1> <0 1 0> 0.013 143.3
KTaO3 (mp-3614) <1 0 0> <0 1 1> 0.014 277.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.014 150.9
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.016 251.5
Ag (mp-124) <1 1 0> <1 0 1> 0.017 220.0
PbSe (mp-2201) <1 1 0> <1 0 1> 0.019 110.0
GaSb (mp-1156) <1 1 0> <1 0 1> 0.025 110.0
ZnO (mp-2133) <1 1 0> <0 0 1> 0.026 150.9
Au (mp-81) <1 1 0> <1 0 1> 0.027 220.0
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.028 239.3
CdSe (mp-2691) <1 1 0> <1 0 1> 0.032 110.0
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.034 334.5
Cu (mp-30) <1 1 1> <1 0 -1> 0.035 226.1
Al2O3 (mp-1143) <0 0 1> <1 1 -1> 0.035 178.5
Cu (mp-30) <1 1 0> <1 0 1> 0.035 110.0
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.038 334.5
WS2 (mp-224) <0 0 1> <0 1 0> 0.039 238.9
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.039 238.9
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.040 251.5
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.043 239.3
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.043 239.3
TiO2 (mp-390) <0 0 1> <0 1 0> 0.046 334.5
Te2Mo (mp-602) <1 0 1> <0 1 0> 0.049 334.5
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.049 239.3
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.049 201.2
GaSe (mp-1943) <1 0 0> <0 0 1> 0.050 201.2
C (mp-48) <1 0 0> <1 1 -1> 0.051 267.7
AlN (mp-661) <1 1 0> <0 0 1> 0.054 301.8
Mg (mp-153) <0 0 1> <0 1 0> 0.054 238.9
Al (mp-134) <1 1 0> <0 0 1> 0.056 251.5
C (mp-48) <1 1 1> <1 1 -1> 0.060 267.7
LiGaO2 (mp-5854) <1 1 1> <0 1 0> 0.064 334.5
BN (mp-984) <0 0 1> <1 0 0> 0.065 239.3
Fe2O3 (mp-24972) <0 0 1> <1 0 -1> 0.067 226.1
SiC (mp-8062) <1 1 0> <1 0 1> 0.067 110.0
Ge (mp-32) <1 0 0> <0 0 1> 0.068 100.6
C (mp-66) <1 1 0> <1 0 1> 0.072 110.0
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.073 110.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.073 150.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.074 150.9
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.082 334.5
BN (mp-984) <1 1 1> <1 1 -1> 0.083 267.7
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.084 159.5
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.088 239.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
74 31 28 0 -1 0
31 69 24 0 -5 0
28 24 61 0 7 0
0 0 0 18 0 -7
-1 -5 7 0 24 0
0 0 0 -7 0 25
Compliance Tensor Sij (10-12Pa-1)
18.6 -5.8 -6.6 0 1.9 0
-5.8 19.3 -5.5 0 5.4 0
-6.6 -5.5 22.6 0 -8.3 0
0 0 0 61.1 0 17.6
1.9 5.4 -8.3 0 45.3 0
0 0 0 17.6 0 44.6
Shear Modulus GV
22 GPa
Bulk Modulus KV
41 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
41 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
41 GPa
Elastic Anisotropy
0.54
Poisson's Ratio
0.28

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.95 0.00 -0.52
0.00 5.22 0.00
-0.52 0.00 4.74
Dielectric Tensor εij (total)
8.93 0.00 -1.29
0.00 8.47 0.00
-1.29 0.00 8.80
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.97
Polycrystalline dielectric constant εpoly
(total)
8.73
Refractive Index n
2.23
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KSbO3 (mp-635067) 0.5742 1.010 3
TiBi2O5 (mp-755121) 0.5986 0.092 3
GaHO2 (mp-625621) 0.6256 0.242 3
NaHgCl3 (mp-608490) 0.6177 0.055 3
TePdI2 (mp-573321) 0.6465 0.019 3
CuHIO4 (mp-697072) 0.6908 0.013 4
KSb(MoO4)2 (mp-618807) 0.6935 0.019 4
K2CuSbS3 (mp-554343) 0.7015 0.001 4
SnHg2(SBr)2 (mp-643460) 0.6388 0.000 4
Cu3H2(OF2)2 (mp-643793) 0.5603 0.000 4
Al4C3 (mp-743752) 0.7335 0.585 2
Te3Cl2 (mp-27628) 0.7331 0.013 2
TeO2 (mp-561224) 0.7126 0.013 2
TeO2 (mp-2739) 0.7354 0.011 2
TeO2 (mp-557) 0.7342 0.011 2
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: Na_pv Os_pv N
Final Energy/Atom
-5.3539 eV
Corrected Energy
-128.4927 eV
-128.4927 eV = -128.4927 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)