material

LiHf2Os

ID:

mp-862684

DOI:

10.17188/1309526


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
-0.402 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
13.18 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]
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.000 296.1
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.012 296.1
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.012 296.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.013 296.1
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.013 222.1
BN (mp-984) <1 0 1> <1 1 1> 0.014 222.1
Cu (mp-30) <1 0 0> <1 0 0> 0.026 170.9
Cu (mp-30) <1 1 1> <1 1 1> 0.026 296.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.031 341.9
ZnO (mp-2133) <0 0 1> <1 0 0> 0.032 299.1
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.043 341.9
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.048 213.7
Al (mp-134) <1 0 0> <1 0 0> 0.050 213.7
SiC (mp-11714) <0 0 1> <1 1 1> 0.058 74.0
SiC (mp-7631) <0 0 1> <1 1 1> 0.067 74.0
TePb (mp-19717) <1 0 0> <1 0 0> 0.070 42.7
TePb (mp-19717) <1 1 0> <1 1 0> 0.072 60.4
TePb (mp-19717) <1 1 1> <1 1 1> 0.072 74.0
TiO2 (mp-390) <0 0 1> <1 1 0> 0.075 302.2
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.081 302.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.086 170.9
SiC (mp-8062) <1 1 0> <1 1 0> 0.088 241.7
SiC (mp-8062) <1 1 1> <1 1 1> 0.088 296.1
SiC (mp-7631) <1 1 0> <1 1 0> 0.093 241.7
NaCl (mp-22862) <1 1 0> <1 1 0> 0.104 181.3
NaCl (mp-22862) <1 1 1> <1 1 1> 0.105 222.1
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.105 222.1
MgO (mp-1265) <1 1 1> <1 1 1> 0.105 222.1
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.112 302.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.117 213.7
LaF3 (mp-905) <1 0 0> <1 0 0> 0.123 213.7
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.125 341.9
C (mp-66) <1 1 0> <1 0 0> 0.134 341.9
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.141 241.7
Ag (mp-124) <1 0 0> <1 0 0> 0.142 85.5
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.143 42.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.173 181.3
AlN (mp-661) <0 0 1> <1 1 0> 0.211 302.2
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.212 148.0
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.219 213.7
GaN (mp-804) <0 0 1> <1 1 0> 0.226 181.3
CdSe (mp-2691) <1 0 0> <1 0 0> 0.231 341.9
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.240 341.9
AlN (mp-661) <1 1 0> <1 1 0> 0.240 241.7
C (mp-66) <1 0 0> <1 0 0> 0.244 213.7
CdS (mp-672) <0 0 1> <1 1 1> 0.250 296.1
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.255 181.3
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.268 299.1
Au (mp-81) <1 0 0> <1 0 0> 0.284 85.5
Al (mp-134) <1 1 0> <1 1 0> 0.290 181.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
211 115 115 0 0 0
115 211 115 0 0 0
115 115 211 0 0 0
0 0 0 58 0 0
0 0 0 0 58 0
0 0 0 0 0 58
Compliance Tensor Sij (10-12Pa-1)
7.7 -2.7 -2.7 0 0 0
-2.7 7.7 -2.7 0 0 0
-2.7 -2.7 7.7 0 0 0
0 0 0 17.1 0 0
0 0 0 0 17.1 0
0 0 0 0 0 17.1
Shear Modulus GV
54 GPa
Bulk Modulus KV
147 GPa
Shear Modulus GR
54 GPa
Bulk Modulus KR
147 GPa
Shear Modulus GVRH
54 GPa
Bulk Modulus KVRH
147 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPt (mp-11806) 0.0000 0.000 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
TiFeCoAs (mp-998974) 0.0000 0.146 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
Na3Pu (mp-1006151) 0.0000 0.548 2
SmAg3 (mp-862736) 0.0000 0.000 2
ZnHg3 (mp-971757) 0.0000 0.126 2
SbPt3 (mp-973353) 0.0000 0.117 2
V3Cu (mp-979283) 0.0000 0.162 2
HoCdHg2 (mp-977413) 0.0000 0.000 3
Lu2AgIr (mp-866145) 0.0000 0.000 3
Sc2AlTc (mp-862543) 0.0000 0.000 3
Tm2BeOs (mp-979042) 0.0000 0.000 3
Pm2AgPt (mp-862989) 0.0000 0.000 3
Ta (mp-50) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 1
Cr (mp-90) 0.0000 0.000 1
I (mp-684663) 0.0000 0.455 1
Tl (mp-39) 0.0000 0.000 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: Li_sv Hf_pv Os_pv
Final Energy/Atom
-8.6611 eV
Corrected Energy
-34.6442 eV
-34.6442 eV = -34.6442 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)