material

Hf2ReOs

ID:

mp-864927

DOI:

10.17188/1310237


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
-0.525 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
17.51 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

X-Ray Diffraction

    Select radiation source:
  • 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> 0.008 221.4
Cu (mp-30) <1 1 1> <1 1 1> 0.008 295.2
Cu (mp-30) <1 0 0> <1 0 0> 0.009 170.4
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.013 295.2
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.027 213.1
Al (mp-134) <1 0 0> <1 0 0> 0.029 213.1
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.058 295.2
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.059 295.2
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.060 295.2
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.061 221.4
MgO (mp-1265) <1 1 1> <1 1 1> 0.084 221.4
ZnO (mp-2133) <0 0 1> <1 0 0> 0.100 298.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.102 213.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.107 340.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.136 340.9
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.162 221.4
TiO2 (mp-390) <0 0 1> <1 1 0> 0.182 301.3
TePb (mp-19717) <1 1 1> <1 1 1> 0.190 73.8
TePb (mp-19717) <1 1 0> <1 1 0> 0.191 60.3
TePb (mp-19717) <1 0 0> <1 0 0> 0.193 42.6
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.211 301.3
SiC (mp-8062) <1 1 1> <1 1 1> 0.222 295.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.223 241.0
SiC (mp-8062) <1 0 0> <1 0 0> 0.226 170.4
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.230 301.3
SiC (mp-7631) <1 1 0> <1 1 0> 0.233 241.0
NaCl (mp-22862) <1 1 1> <1 1 1> 0.254 221.4
NaCl (mp-22862) <1 1 0> <1 1 0> 0.254 180.8
CdS (mp-672) <0 0 1> <1 1 1> 0.255 295.2
LaF3 (mp-905) <1 0 0> <1 0 0> 0.258 213.1
C (mp-66) <1 1 0> <1 0 0> 0.268 340.9
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.292 241.0
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.292 340.9
SiC (mp-7631) <0 0 1> <1 1 0> 0.322 301.3
Ag (mp-124) <1 0 0> <1 0 0> 0.335 85.2
SiC (mp-11714) <0 0 1> <1 1 0> 0.335 301.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.338 42.6
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.339 147.6
GaN (mp-804) <0 0 1> <1 1 0> 0.341 180.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.384 180.8
Ni (mp-23) <1 0 0> <1 0 0> 0.449 213.1
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.480 213.1
AlN (mp-661) <1 1 0> <1 1 0> 0.496 241.0
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.500 213.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.502 340.9
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.511 180.8
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.548 340.9
Al (mp-134) <1 1 0> <1 1 0> 0.593 180.8
Au (mp-81) <1 0 0> <1 0 0> 0.598 85.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.615 340.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
362 146 146 0 0 0
146 362 146 0 0 0
146 146 362 0 0 0
0 0 0 95 0 0
0 0 0 0 95 0
0 0 0 0 0 95
Compliance Tensor Sij (10-12Pa-1)
3.6 -1 -1 0 0 0
-1 3.6 -1 0 0 0
-1 -1 3.6 0 0 0
0 0 0 10.6 0 0
0 0 0 0 10.6 0
0 0 0 0 0 10.6
Shear Modulus GV
100 GPa
Bulk Modulus KV
218 GPa
Shear Modulus GR
100 GPa
Bulk Modulus KR
218 GPa
Shear Modulus GVRH
100 GPa
Bulk Modulus KVRH
218 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
TiFeCoAs (mp-998974) 0.0000 0.146 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
InSb3 (mp-975512) 0.0000 0.243 2
K3Hg (mp-983388) 0.0000 0.061 2
K3Sn (mp-973614) 0.0000 0.105 2
Rb3Tm (mp-974748) 0.0000 0.624 2
FeAg3 (mp-973533) 0.0000 0.348 2
NaDyTl2 (mp-865114) 0.0000 0.000 3
Pm2ZnHg (mp-982387) 0.0000 0.000 3
CsK2Bi (mp-867339) 0.0000 0.000 3
Pm2LiSi (mp-863697) 0.0000 0.000 3
LaNdZn2 (mp-973894) 0.0000 0.012 3
Be (mp-20) 0.0000 0.108 1
Nb (mp-75) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 1
Br (mp-673171) 0.0000 0.616 1
I (mp-684663) 0.0000 0.455 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Hf_pv Re_pv Os_pv
Final Energy/Atom
-11.4179 eV
Corrected Energy
-45.6716 eV
-45.6716 eV = -45.6716 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)