material

Hf2TcRh

ID:

mp-864916

DOI:

10.17188/1310226


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
-0.784 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
13.32 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]
BN (mp-984) <1 0 1> <1 1 1> 0.007 221.4
Cu (mp-30) <1 1 1> <1 1 1> 0.007 295.2
Cu (mp-30) <1 0 0> <1 0 0> 0.008 170.4
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.011 295.2
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.024 213.1
Al (mp-134) <1 0 0> <1 0 0> 0.027 213.1
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.051 295.2
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.051 295.2
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.052 295.2
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.052 221.4
MgO (mp-1265) <1 1 1> <1 1 1> 0.073 221.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.092 213.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.097 340.9
ZnO (mp-2133) <0 0 1> <1 0 0> 0.101 298.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.123 340.9
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.143 221.4
TiO2 (mp-390) <0 0 1> <1 1 0> 0.153 301.3
TePb (mp-19717) <1 1 1> <1 1 1> 0.164 73.8
TePb (mp-19717) <1 1 0> <1 1 0> 0.167 60.3
TePb (mp-19717) <1 0 0> <1 0 0> 0.175 42.6
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.186 301.3
SiC (mp-8062) <1 1 1> <1 1 1> 0.192 295.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.195 241.0
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.201 301.3
SiC (mp-7631) <1 1 0> <1 1 0> 0.203 241.0
SiC (mp-8062) <1 0 0> <1 0 0> 0.204 170.4
NaCl (mp-22862) <1 1 1> <1 1 1> 0.219 221.4
CdS (mp-672) <0 0 1> <1 1 1> 0.220 295.2
NaCl (mp-22862) <1 1 0> <1 1 0> 0.222 180.8
C (mp-66) <1 1 0> <1 0 0> 0.223 340.9
LaF3 (mp-905) <1 0 0> <1 0 0> 0.231 213.1
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.258 340.9
SiC (mp-7631) <0 0 1> <1 1 0> 0.280 301.3
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.290 241.0
SiC (mp-11714) <0 0 1> <1 1 0> 0.291 301.3
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.299 147.6
Ag (mp-124) <1 0 0> <1 0 0> 0.303 85.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.306 42.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.336 180.8
GaN (mp-804) <0 0 1> <1 1 0> 0.343 180.8
Ni (mp-23) <1 0 0> <1 0 0> 0.405 213.1
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.428 180.8
AlN (mp-661) <1 1 0> <1 1 0> 0.430 241.0
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.433 213.1
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.451 213.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.454 340.9
TiO2 (mp-390) <1 0 1> <1 1 0> 0.516 120.5
Al (mp-134) <1 1 0> <1 1 0> 0.519 180.8
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.537 340.9
Au (mp-81) <1 0 0> <1 0 0> 0.541 85.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
344 114 114 0 0 0
114 344 114 0 0 0
114 114 344 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)
3.5 -0.9 -0.9 0 0 0
-0.9 3.5 -0.9 0 0 0
-0.9 -0.9 3.5 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
91 GPa
Bulk Modulus KV
190 GPa
Shear Modulus GR
86 GPa
Bulk Modulus KR
190 GPa
Shear Modulus GVRH
89 GPa
Bulk Modulus KVRH
190 GPa
Elastic Anisotropy
0.24
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
432
U Values
--
Pseudopotentials
VASP PAW: Hf_pv Tc_pv Rh_pv
Final Energy/Atom
-10.1878 eV
Corrected Energy
-40.7514 eV
-40.7514 eV = -40.7514 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)