material

HfMgRh2

ID:

mp-865050

DOI:

10.17188/1310367


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
-0.883 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
10.45 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
Fm3m [225]
Hall
-F 4 2 3
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]
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.000 70.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.001 325.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.001 162.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.002 230.3
Al (mp-134) <1 0 0> <1 0 0> 0.003 81.4
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.004 325.7
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.005 230.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.005 81.4
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.005 282.1
Au (mp-81) <1 1 1> <1 1 1> 0.007 211.5
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.011 172.7
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.011 211.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.016 325.7
KCl (mp-23193) <1 0 0> <1 0 0> 0.019 40.7
KCl (mp-23193) <1 1 0> <1 1 0> 0.019 57.6
KCl (mp-23193) <1 1 1> <1 1 1> 0.019 70.5
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.024 70.5
NaCl (mp-22862) <1 0 0> <1 0 0> 0.026 162.8
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.030 282.1
GaP (mp-2490) <1 1 0> <1 1 0> 0.045 172.7
GaP (mp-2490) <1 1 1> <1 1 1> 0.045 211.5
Ag (mp-124) <1 1 1> <1 1 1> 0.057 211.5
GaN (mp-804) <0 0 1> <1 0 0> 0.069 285.0
ZnO (mp-2133) <0 0 1> <1 0 0> 0.081 325.7
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.085 244.3
CsI (mp-614603) <1 1 0> <1 1 0> 0.119 172.7
WS2 (mp-224) <0 0 1> <1 0 0> 0.125 285.0
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.126 285.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.140 162.8
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.145 172.7
CdS (mp-672) <0 0 1> <1 1 0> 0.147 230.3
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.159 162.8
Te2W (mp-22693) <1 0 1> <1 0 0> 0.194 203.6
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.203 325.7
GaAs (mp-2534) <1 0 0> <1 0 0> 0.209 162.8
GaN (mp-804) <1 0 0> <1 0 0> 0.210 203.6
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.212 230.3
Mg (mp-153) <0 0 1> <1 0 0> 0.219 285.0
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.228 282.1
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.230 115.2
Mg (mp-153) <1 0 0> <1 0 0> 0.234 203.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.246 81.4
LaF3 (mp-905) <0 0 1> <1 1 0> 0.280 230.3
Ni (mp-23) <1 0 0> <1 0 0> 0.280 162.8
Ni (mp-23) <1 1 1> <1 1 1> 0.283 282.1
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.322 172.7
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.326 282.1
InP (mp-20351) <1 0 0> <1 0 0> 0.344 325.7
Ge (mp-32) <1 0 0> <1 0 0> 0.350 162.8
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.354 172.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
246 111 111 0 0 0
111 246 111 0 0 0
111 111 246 0 0 0
0 0 0 74 0 0
0 0 0 0 74 0
0 0 0 0 0 74
Compliance Tensor Sij (10-12Pa-1)
5.7 -1.8 -1.8 0 0 0
-1.8 5.7 -1.8 0 0 0
-1.8 -1.8 5.7 0 0 0
0 0 0 13.5 0 0
0 0 0 0 13.5 0
0 0 0 0 0 13.5
Shear Modulus GV
71 GPa
Bulk Modulus KV
156 GPa
Shear Modulus GR
71 GPa
Bulk Modulus KR
156 GPa
Shear Modulus GVRH
71 GPa
Bulk Modulus KVRH
156 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Hf_pv Mg_pv Rh_pv
Final Energy/Atom
-7.4443 eV
Corrected Energy
-29.7771 eV
-29.7771 eV = -29.7771 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)