material

HfIN

ID:

mp-567441

DOI:

10.17188/1273876

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: High pressure experimental phase

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
1.006 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 ↑ ↓

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba2Pb (mp-21246) 0.7492 0.000 2
MnCoGe (mp-21286) 0.7490 0.003 3
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: 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
  • 190384
  • 51774
Submitted by
User remarks:
  • High pressure experimental phase
  • Hafnium nitride iodide

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)