material

Hf2ReIr

ID:

mp-861978

DOI:

10.17188/1309363


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
-0.744 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
17.43 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 ↑ ↓

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]
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.003 296.7
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.003 296.7
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.003 296.7
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.003 222.5
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.005 296.7
InAs (mp-20305) <1 0 0> <1 0 0> 0.019 342.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.032 342.6
SiC (mp-11714) <0 0 1> <1 1 1> 0.047 74.2
BN (mp-984) <1 0 1> <1 1 1> 0.048 222.5
SiC (mp-7631) <0 0 1> <1 1 1> 0.056 74.2
TePb (mp-19717) <1 1 1> <1 1 1> 0.062 74.2
TePb (mp-19717) <1 1 0> <1 1 0> 0.062 60.6
TePb (mp-19717) <1 0 0> <1 0 0> 0.063 42.8
ZnO (mp-2133) <0 0 1> <1 0 0> 0.067 299.8
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.074 302.8
Cu (mp-30) <1 1 1> <1 1 1> 0.077 296.7
Cu (mp-30) <1 0 0> <1 0 0> 0.079 171.3
SiC (mp-8062) <1 1 1> <1 1 1> 0.080 296.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.081 242.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.082 171.3
TiO2 (mp-390) <0 0 1> <1 1 0> 0.085 302.8
SiC (mp-7631) <1 1 0> <1 1 0> 0.087 242.3
NaCl (mp-22862) <1 1 1> <1 1 1> 0.100 222.5
NaCl (mp-22862) <1 1 0> <1 1 0> 0.100 181.7
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.125 214.1
Al (mp-134) <1 0 0> <1 0 0> 0.130 214.1
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.142 342.6
Ag (mp-124) <1 0 0> <1 0 0> 0.152 85.7
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.154 42.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.186 181.7
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.194 302.8
C (mp-66) <1 1 0> <1 0 0> 0.209 342.6
LaF3 (mp-905) <1 0 0> <1 0 0> 0.224 214.1
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.225 222.5
MgO (mp-1265) <1 1 1> <1 1 1> 0.226 222.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.258 214.1
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.270 214.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.270 342.6
C (mp-66) <1 0 0> <1 0 0> 0.289 214.1
AlN (mp-661) <1 1 0> <1 1 0> 0.327 242.3
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.331 181.7
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.334 242.3
AlN (mp-661) <0 0 1> <1 1 0> 0.337 302.8
Al (mp-134) <1 1 0> <1 1 0> 0.338 181.7
Au (mp-81) <1 0 0> <1 0 0> 0.342 85.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.355 342.6
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.431 148.4
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.467 342.6
PbSe (mp-2201) <1 0 0> <1 0 0> 0.477 342.6
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.505 181.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
371 138 138 0 0 0
138 371 138 0 0 0
138 138 371 0 0 0
0 0 0 99 0 0
0 0 0 0 99 0
0 0 0 0 0 99
Compliance Tensor Sij (10-12Pa-1)
3.4 -0.9 -0.9 0 0 0
-0.9 3.4 -0.9 0 0 0
-0.9 -0.9 3.4 0 0 0
0 0 0 10.1 0 0
0 0 0 0 10.1 0
0 0 0 0 0 10.1
Shear Modulus GV
106 GPa
Bulk Modulus KV
216 GPa
Shear Modulus GR
105 GPa
Bulk Modulus KR
216 GPa
Shear Modulus GVRH
105 GPa
Bulk Modulus KVRH
216 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.29

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
K3Cd (mp-983062) 0.0000 0.047 2
Rb3Tl (mp-974739) 0.0000 0.117 2
ZnCr3 (mp-971752) 0.0000 0.230 2
Tl3Zn (mp-981380) 0.0000 0.138 2
NaMo3 (mp-977181) 0.0000 0.935 2
YMg2Sc (mp-979435) 0.0000 0.009 3
NbGaFe2 (mp-977410) 0.0000 0.000 3
LiZr2Re (mp-865872) 0.0000 0.014 3
La2ZnGa (mp-973847) 0.0000 0.009 3
Lu2ZnIr (mp-865260) 0.0000 0.000 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 Ir
Final Energy/Atom
-11.0476 eV
Corrected Energy
-44.1903 eV
-44.1903 eV = -44.1903 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)