material

HfIN

ID:

mp-567441

DOI:

10.17188/1273876

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in b lattice parameter during relaxation.
  3. Large change in c lattice parameter during relaxation.

Tags: Hafnium nitride iodide - beta

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
-1.539 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
7.39 g/cm3

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

Decomposes To
Stable
Band Gap
1.007 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
R3m [166]
Hall
-R 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-66) <1 1 1> <0 0 1> 0.000 155.0
GaN (mp-804) <0 0 1> <0 0 1> 0.003 35.8
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.004 155.0
CsI (mp-614603) <1 1 1> <0 0 1> 0.006 107.3
Si (mp-149) <1 1 1> <0 0 1> 0.006 155.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.008 143.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.013 155.0
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.013 107.3
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.014 226.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.015 107.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.019 107.3
KCl (mp-23193) <1 0 0> <0 0 1> 0.035 286.1
AlN (mp-661) <1 1 0> <0 0 1> 0.037 298.0
MgO (mp-1265) <1 0 0> <0 0 1> 0.039 381.4
BN (mp-984) <1 1 1> <0 0 1> 0.045 202.6
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.047 190.7
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.048 119.2
CdTe (mp-406) <1 1 1> <0 0 1> 0.049 226.5
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.055 226.5
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.055 274.2
NaCl (mp-22862) <1 1 1> <0 0 1> 0.059 226.5
InSb (mp-20012) <1 1 1> <0 0 1> 0.065 226.5
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.070 274.2
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.077 178.8
TePb (mp-19717) <1 1 1> <0 0 1> 0.085 226.5
GaAs (mp-2534) <1 1 1> <0 0 1> 0.095 226.5
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.096 250.3
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.100 83.4
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.104 47.7
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.113 214.6
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.125 321.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.127 131.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.138 35.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.139 35.8
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.157 190.7
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.178 286.1
Al (mp-134) <1 1 1> <0 0 1> 0.182 83.4
Ge (mp-32) <1 1 1> <0 0 1> 0.183 226.5
GaP (mp-2490) <1 1 1> <0 0 1> 0.200 155.0
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.214 166.9
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.217 321.8
KCl (mp-23193) <1 1 0> <0 0 1> 0.226 286.1
Mg (mp-153) <0 0 1> <0 0 1> 0.237 35.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.238 190.7
GaN (mp-804) <1 0 1> <0 0 1> 0.240 155.0
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.240 333.8
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.247 309.9
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.248 178.8
BN (mp-984) <1 0 0> <0 0 1> 0.253 214.6
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.265 226.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
140 53 -0 0 0 0
53 140 -0 -0 -0 0
-0 -0 3 0 0 -0
0 -0 0 -0 -0 -0
0 -0 0 -0 -0 0
0 0 -0 -0 0 44
Compliance Tensor Sij (10-12Pa-1)
8.3 -3.1 0.3 4.5 0 0
-3.1 8.3 0.3 -4.5 0 0
0.3 0.3 342.1 0 0 0
4.5 -4.5 0 -2638.1 0 0
0 0 0 0 -2638.1 9
0 0 0 0 9 22.9
Shear Modulus GV
24 GPa
Bulk Modulus KV
43 GPa
Shear Modulus GR
-1 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
23 GPa
Elastic Anisotropy
-105.18
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Hf_pv I N
Final Energy/Atom
-8.0143 eV
Corrected Energy
-48.0857 eV
-48.0857 eV = -48.0857 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 51774

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)