material

HfCr2

ID:

mp-569624

DOI:

10.17188/1182444


Tags: Hafnium chromium (1/2) - HT

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
-0.096 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.018 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
10.50 g/cm3

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

Decomposes To
HfCr2
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]
InAs (mp-20305) <1 1 1> <0 0 1> 0.000 66.2
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.001 66.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.001 88.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.003 22.1
C (mp-66) <1 1 1> <0 0 1> 0.008 22.1
CdS (mp-672) <0 0 1> <0 0 1> 0.009 198.6
TiO2 (mp-390) <1 1 1> <1 0 0> 0.017 163.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.018 198.6
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.030 154.5
BN (mp-984) <1 0 1> <0 0 1> 0.035 242.8
Mg (mp-153) <1 0 1> <1 1 0> 0.035 283.3
Si (mp-149) <1 1 1> <0 0 1> 0.035 154.5
AlN (mp-661) <1 1 0> <1 0 0> 0.040 81.8
Si (mp-149) <1 1 0> <1 1 1> 0.052 296.7
CeO2 (mp-20194) <1 1 0> <1 1 1> 0.054 296.7
SiC (mp-11714) <1 1 0> <1 0 0> 0.058 163.6
AlN (mp-661) <0 0 1> <0 0 1> 0.060 264.8
BN (mp-984) <1 0 0> <0 0 1> 0.062 154.5
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.072 198.6
C (mp-66) <1 0 0> <1 0 1> 0.075 139.4
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.077 286.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.084 154.5
BN (mp-984) <0 0 1> <0 0 1> 0.085 22.1
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.089 163.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.089 66.2
NdGaO3 (mp-3196) <0 1 0> <1 1 1> 0.091 296.7
CdSe (mp-2691) <1 1 1> <0 0 1> 0.096 66.2
Te2W (mp-22693) <0 0 1> <1 1 1> 0.103 222.6
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.106 283.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.125 22.1
Ge (mp-32) <1 1 0> <1 1 0> 0.135 141.7
GaSb (mp-1156) <1 1 1> <0 0 1> 0.140 66.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.141 286.9
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.151 212.5
KCl (mp-23193) <1 1 1> <0 0 1> 0.152 286.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.182 66.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.184 66.2
GaP (mp-2490) <1 1 0> <1 1 1> 0.185 296.7
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.195 212.5
GaAs (mp-2534) <1 1 0> <1 1 0> 0.202 141.7
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.202 325.3
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.203 198.6
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.203 327.1
PbSe (mp-2201) <1 1 1> <0 0 1> 0.207 66.2
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.211 154.5
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.214 283.3
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.215 283.3
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.220 88.3
C (mp-48) <1 0 1> <1 1 0> 0.232 141.7
GaN (mp-804) <1 0 0> <0 0 1> 0.234 353.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
297 135 141 0 0 0
135 297 141 0 0 0
141 141 280 0 0 0
0 0 0 52 0 0
0 0 0 0 52 0
0 0 0 0 0 81
Compliance Tensor Sij (10-12Pa-1)
4.8 -1.4 -1.7 0 0 0
-1.4 4.8 -1.7 0 0 0
-1.7 -1.7 5.3 0 0 0
0 0 0 19.2 0 0
0 0 0 0 19.2 0
0 0 0 0 0 12.4
Shear Modulus GV
68 GPa
Bulk Modulus KV
190 GPa
Shear Modulus GR
65 GPa
Bulk Modulus KR
190 GPa
Shear Modulus GVRH
66 GPa
Bulk Modulus KVRH
190 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Hf_pv Cr_pv
Final Energy/Atom
-9.8398 eV
Corrected Energy
-118.0774 eV
-118.0774 eV = -118.0774 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 109213

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)