material

HfAs

ID:

mp-9954

DOI:

10.17188/1317054


Tags: Hafnium arsenide

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
-1.001 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
10.51 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
ZnO (mp-2133) <0 0 1> <0 0 1> 0.002 37.5
CdSe (mp-2691) <1 1 1> <0 0 1> 0.004 200.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.004 237.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.009 87.6
GaSb (mp-1156) <1 1 1> <0 0 1> 0.014 200.2
WS2 (mp-224) <1 1 1> <0 0 1> 0.014 237.7
PbS (mp-21276) <1 0 0> <1 0 1> 0.030 251.3
PbSe (mp-2201) <1 1 1> <0 0 1> 0.037 200.2
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.041 200.2
InAs (mp-20305) <1 1 1> <0 0 1> 0.055 200.2
Al (mp-134) <1 0 0> <0 0 1> 0.064 262.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.067 12.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.076 237.7
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.081 87.6
LiF (mp-1138) <1 1 1> <0 0 1> 0.095 87.6
C (mp-66) <1 1 1> <0 0 1> 0.101 87.6
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.102 312.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.106 162.6
Ge (mp-32) <1 1 0> <0 0 1> 0.113 187.6
GaAs (mp-2534) <1 1 0> <0 0 1> 0.118 187.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.121 262.7
InP (mp-20351) <1 0 0> <1 0 1> 0.125 251.3
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.137 187.6
LiF (mp-1138) <1 1 0> <0 0 1> 0.138 187.6
C (mp-48) <1 0 1> <0 0 1> 0.141 237.7
C (mp-48) <1 1 1> <0 0 1> 0.152 337.8
Mg (mp-153) <0 0 1> <0 0 1> 0.156 112.6
GaTe (mp-542812) <1 0 0> <0 0 1> 0.162 312.7
TiO2 (mp-390) <0 0 1> <0 0 1> 0.181 100.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.182 262.7
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.219 187.6
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.220 200.2
GaSe (mp-1943) <1 0 0> <0 0 1> 0.221 200.2
TiO2 (mp-390) <1 0 0> <1 0 0> 0.230 146.0
Cu (mp-30) <1 1 0> <1 0 0> 0.232 243.3
C (mp-48) <0 0 1> <0 0 1> 0.236 37.5
LiF (mp-1138) <1 0 0> <0 0 1> 0.236 262.7
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.241 162.6
Ag (mp-124) <1 1 0> <0 0 1> 0.242 337.8
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.252 187.6
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.254 275.2
ZnO (mp-2133) <1 0 0> <0 0 1> 0.259 137.6
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.260 187.6
C (mp-66) <1 0 0> <1 0 0> 0.262 194.7
LaF3 (mp-905) <0 0 1> <0 0 1> 0.271 312.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.274 112.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.275 112.6
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.275 292.0
GaN (mp-804) <1 1 1> <0 0 1> 0.278 362.8
Si (mp-149) <1 1 0> <1 0 0> 0.287 292.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
180 92 101 0 0 0
92 180 101 0 0 0
101 101 206 0 0 0
0 0 0 115 0 0
0 0 0 0 115 0
0 0 0 0 0 44
Compliance Tensor Sij (10-12Pa-1)
8.6 -2.8 -2.8 0 0 0
-2.8 8.6 -2.8 0 0 0
-2.8 -2.8 7.6 0 0 0
0 0 0 8.7 0 0
0 0 0 0 8.7 0
0 0 0 0 0 22.8
Shear Modulus GV
73 GPa
Bulk Modulus KV
128 GPa
Shear Modulus GR
59 GPa
Bulk Modulus KR
127 GPa
Shear Modulus GVRH
66 GPa
Bulk Modulus KVRH
127 GPa
Elastic Anisotropy
1.17
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: As Hf_pv
Final Energy/Atom
-8.3075 eV
Corrected Energy
-66.4600 eV
-66.4600 eV = -66.4600 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42915

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)