material

HfCr2

ID:

mp-819

DOI:

10.17188/1307952


Tags: Chromium hafnium (2/1)

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
-0.114 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
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

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]
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.001 87.2
AlN (mp-661) <1 0 0> <1 0 0> 0.006 251.7
BN (mp-984) <0 0 1> <1 1 1> 0.010 87.2
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.014 151.0
AlN (mp-661) <0 0 1> <1 1 1> 0.022 261.6
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.026 284.7
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.027 284.7
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.038 261.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.038 71.2
LiF (mp-1138) <1 1 1> <1 1 1> 0.038 87.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.057 251.7
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.062 213.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.084 251.7
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.096 284.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.103 284.7
Ge (mp-32) <1 1 0> <1 1 0> 0.106 142.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.113 251.7
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.123 251.7
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.133 284.7
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.138 284.7
InAs (mp-20305) <1 1 0> <1 1 0> 0.147 213.6
InAs (mp-20305) <1 1 1> <1 1 1> 0.147 261.6
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.148 151.0
GaAs (mp-2534) <1 1 1> <1 1 0> 0.164 284.7
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.174 213.6
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.175 261.6
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.203 87.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.205 251.7
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.210 251.7
GaAs (mp-2534) <1 1 0> <1 1 0> 0.214 142.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.224 201.3
C (mp-66) <1 0 0> <1 0 0> 0.233 50.3
C (mp-66) <1 1 0> <1 1 0> 0.236 71.2
C (mp-66) <1 1 1> <1 1 1> 0.236 87.2
Ge (mp-32) <1 1 1> <1 1 0> 0.238 284.7
KCl (mp-23193) <1 0 0> <1 0 0> 0.241 201.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.259 213.6
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.275 213.6
SiC (mp-11714) <1 1 0> <1 1 0> 0.276 213.6
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.299 142.4
NaCl (mp-22862) <1 1 1> <1 1 0> 0.325 284.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.325 251.7
CsI (mp-614603) <1 0 0> <1 0 0> 0.329 251.7
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.350 251.7
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.379 201.3
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.396 251.7
Te2W (mp-22693) <0 0 1> <1 1 0> 0.411 284.7
AlN (mp-661) <1 1 0> <1 1 0> 0.439 213.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.453 251.7
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.467 251.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
274 149 149 0 0 0
149 274 149 0 0 0
149 149 274 0 0 0
0 0 0 72 0 0
0 0 0 0 72 0
0 0 0 0 0 72
Compliance Tensor Sij (10-12Pa-1)
5.9 -2.1 -2.1 0 0 0
-2.1 5.9 -2.1 0 0 0
-2.1 -2.1 5.9 0 0 0
0 0 0 13.9 0 0
0 0 0 0 13.9 0
0 0 0 0 0 13.9
Shear Modulus GV
68 GPa
Bulk Modulus KV
191 GPa
Shear Modulus GR
68 GPa
Bulk Modulus KR
191 GPa
Shear Modulus GVRH
68 GPa
Bulk Modulus KVRH
191 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Cr_pv Hf_pv
Final Energy/Atom
-9.8577 eV
Corrected Energy
-59.1461 eV
-59.1461 eV = -59.1461 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 626153
  • 626155
  • 102775
  • 102776
  • 626139
  • 626143

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)