material

BaHfN2

ID:

mp-10322

DOI:

10.17188/1186961


Tags: Barium hafnium 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
-1.532 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
7.81 g/cm3

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

Decomposes To
Stable
Band Gap
1.254 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

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]
PbSe (mp-2201) <1 0 0> <0 0 1> 0.000 155.1
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.000 155.1
TePb (mp-19717) <1 0 0> <0 0 1> 0.001 86.2
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.001 199.2
GaSb (mp-1156) <1 0 0> <0 0 1> 0.005 155.1
GaTe (mp-542812) <1 0 1> <1 0 1> 0.008 196.0
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.013 137.8
CdSe (mp-2691) <1 0 0> <0 0 1> 0.015 155.1
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.016 310.2
Ag (mp-124) <1 0 0> <0 0 1> 0.017 17.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.017 86.2
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.026 224.0
InP (mp-20351) <1 1 1> <1 0 0> 0.031 246.5
InSb (mp-20012) <1 1 0> <1 0 1> 0.045 313.7
GaN (mp-804) <1 1 1> <0 0 1> 0.045 275.7
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.049 137.8
CdTe (mp-406) <1 1 0> <1 0 1> 0.058 313.7
TiO2 (mp-390) <1 0 0> <0 0 1> 0.061 258.5
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.070 140.9
Au (mp-81) <1 0 0> <0 0 1> 0.077 17.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.089 155.1
AlN (mp-661) <1 1 1> <1 1 0> 0.089 199.2
CdS (mp-672) <1 0 0> <0 0 1> 0.091 86.2
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.093 155.1
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.098 274.5
WS2 (mp-224) <1 0 1> <1 0 1> 0.106 274.5
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.115 281.8
AlN (mp-661) <1 1 0> <1 0 0> 0.118 246.5
Mg (mp-153) <1 1 1> <0 0 1> 0.129 275.7
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.132 327.4
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.143 155.1
C (mp-66) <1 1 0> <1 1 0> 0.146 199.2
PbS (mp-21276) <1 1 1> <1 0 0> 0.147 246.5
Mg (mp-153) <1 0 1> <0 0 1> 0.162 206.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.164 86.2
SiC (mp-11714) <1 0 1> <1 0 1> 0.166 196.0
InAs (mp-20305) <1 0 0> <0 0 1> 0.166 155.1
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.169 140.9
Cu (mp-30) <1 1 1> <1 0 0> 0.171 317.0
Au (mp-81) <1 1 0> <1 1 0> 0.172 49.8
LaF3 (mp-905) <0 0 1> <1 0 1> 0.172 313.7
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.173 117.6
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.184 224.0
NdGaO3 (mp-3196) <0 1 1> <1 0 1> 0.186 156.8
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.187 206.8
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.197 155.1
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.206 137.8
Mg (mp-153) <1 1 0> <1 0 1> 0.208 313.7
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.209 317.0
GaN (mp-804) <1 0 1> <0 0 1> 0.214 206.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
166 115 69 0 0 0
115 166 69 0 0 0
69 69 129 0 0 0
0 0 0 36 0 0
0 0 0 0 36 0
0 0 0 0 0 103
Compliance Tensor Sij (10-12Pa-1)
12.3 -7.5 -2.6 0 0 0
-7.5 12.3 -2.6 0 0 0
-2.6 -2.6 10.5 0 0 0
0 0 0 27.6 0 0
0 0 0 0 27.6 0
0 0 0 0 0 9.7
Shear Modulus GV
49 GPa
Bulk Modulus KV
107 GPa
Shear Modulus GR
39 GPa
Bulk Modulus KR
101 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
104 GPa
Elastic Anisotropy
1.34
Poisson's Ratio
0.32

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
7.27 0.00 0.00
0.00 7.27 0.00
0.00 0.00 7.27
Dielectric Tensor εij (total)
34.17 -0.00 0.00
-0.00 34.17 0.00
0.00 0.00 21.54
Polycrystalline dielectric constant εpoly
(electronic contribution)
7.27
Polycrystalline dielectric constant εpoly
(total)
29.96
Refractive Index n
2.70
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: N Ba_sv Hf_pv
Final Energy/Atom
-8.4787 eV
Corrected Energy
-67.8293 eV
-67.8293 eV = -67.8293 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
2.10 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
2.13 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
2.77 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
2.81 eV
derivative discontinuity
functional
GLLB-SC
0.67 eV

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 50994

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)