material

SrHfN2

ID:

mp-1029396


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
-1.602 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
7.21 g/cm3

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

Decomposes To
Stable
Band Gap
1.546 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
Cu (mp-30) <1 0 0> <0 0 1> 0.000 65.4
KCl (mp-23193) <1 0 0> <0 0 1> 0.000 81.7
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.003 212.5
Al (mp-134) <1 0 0> <0 0 1> 0.003 16.3
TiO2 (mp-390) <0 0 1> <0 0 1> 0.007 130.8
GaSe (mp-1943) <0 0 1> <1 1 0> 0.008 189.6
AlN (mp-661) <1 0 1> <0 0 1> 0.019 196.2
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.024 245.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.027 16.3
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.029 310.6
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.036 228.9
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.038 298.4
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.047 130.8
SiC (mp-11714) <1 0 0> <1 0 1> 0.050 186.5
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.054 32.7
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.055 98.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.061 32.7
SiC (mp-7631) <1 0 0> <0 0 1> 0.070 326.9
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.073 130.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.078 179.8
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.079 228.9
GaAs (mp-2534) <1 0 0> <0 0 1> 0.094 32.7
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.103 331.9
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.104 94.8
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.119 142.2
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.122 300.9
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.129 186.5
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.133 326.9
Cu (mp-30) <1 1 1> <1 0 1> 0.133 298.4
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.141 94.8
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.144 250.7
WS2 (mp-224) <0 0 1> <1 0 0> 0.150 134.1
GaSe (mp-1943) <1 0 0> <1 1 1> 0.151 200.6
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.151 134.1
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.155 326.9
Te2W (mp-22693) <0 0 1> <0 0 1> 0.156 245.2
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.159 310.6
BN (mp-984) <1 0 1> <1 0 1> 0.160 223.8
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.166 94.8
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.167 149.2
Ge (mp-32) <1 0 0> <0 0 1> 0.183 32.7
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.185 147.1
Si (mp-149) <1 0 0> <0 0 1> 0.197 147.1
Ni (mp-23) <1 1 1> <1 0 0> 0.200 301.7
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.201 228.9
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.201 212.5
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.206 130.8
GaN (mp-804) <1 1 1> <1 0 1> 0.207 186.5
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.207 94.8
Mg (mp-153) <1 1 0> <0 0 1> 0.207 261.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
155 123 78 0 0 0
123 155 78 0 0 0
78 78 175 0 0 0
0 0 0 49 0 0
0 0 0 0 49 0
0 0 0 0 0 100
Compliance Tensor Sij (10-12Pa-1)
18.2 -13.3 -2.2 0 0 0
-13.3 18.2 -2.2 0 0 0
-2.2 -2.2 7.6 0 0 0
0 0 0 20.4 0 0
0 0 0 0 20.4 0
0 0 0 0 0 10
Shear Modulus GV
53 GPa
Bulk Modulus KV
116 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
116 GPa
Shear Modulus GVRH
45 GPa
Bulk Modulus KVRH
116 GPa
Elastic Anisotropy
2.09
Poisson's Ratio
0.33

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.59 0.00 0.00
0.00 6.59 0.00
0.00 0.00 6.68
Dielectric Tensor εij (total)
29.74 0.00 0.00
0.00 29.74 0.00
0.00 0.00 15.23
Polycrystalline dielectric constant εpoly
(electronic contribution)
6.62
Polycrystalline dielectric constant εpoly
(total)
24.90
Refractive Index n
2.57
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SrTiN2 (mp-9517) 0.3644 0.000 3
BaZrN2 (mp-3104) 0.2570 0.000 3
CaGeN2 (mp-1029446) 0.2203 0.208 3
SrZrN2 (mp-1029275) 0.0623 0.000 3
BaHfN2 (mp-10322) 0.3148 0.000 3
Li6Mn(OF2)2 (mp-767202) 0.6937 0.102 4
Li6Mn(OF2)2 (mp-763786) 0.7076 0.107 4
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 Hf_pv N
Final Energy/Atom
-8.4898 eV
Corrected Energy
-69.3625 eV
Uncorrected energy = -67.9185 eV Composition-based energy adjustment (-0.361 eV/atom x 4.0 atoms) = -1.4440 eV Corrected energy = -69.3625 eV

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)