material

SmHoIr2

ID:

mp-972641

DOI:

10.17188/1313895


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
-0.729 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
14.01 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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ge (mp-32) <1 1 1> <1 0 0> -0.069 287.5
GaAs (mp-2534) <1 1 1> <1 0 0> -0.061 287.5
ZnSe (mp-1190) <1 1 1> <1 0 0> -0.041 287.5
CdS (mp-672) <1 0 0> <1 0 0> -0.026 143.7
ZrO2 (mp-2858) <1 0 -1> <1 0 0> -0.021 143.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.000 95.8
Cu (mp-30) <1 1 0> <1 1 0> 0.001 203.3
Si (mp-149) <1 0 0> <1 0 0> 0.001 239.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.003 239.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.004 191.7
PbS (mp-21276) <1 1 0> <1 1 0> 0.007 203.3
PbS (mp-21276) <1 1 1> <1 1 1> 0.008 249.0
InAs (mp-20305) <1 0 0> <1 0 0> 0.008 191.7
SiC (mp-11714) <0 0 1> <1 0 0> 0.011 287.5
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.017 271.0
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.017 191.7
SiC (mp-7631) <0 0 1> <1 0 0> 0.021 287.5
Ag (mp-124) <1 1 0> <1 1 0> 0.038 271.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.040 191.7
ZnO (mp-2133) <1 1 0> <1 1 0> 0.052 271.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.063 203.3
C (mp-48) <0 0 1> <1 0 0> 0.063 335.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.066 191.7
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.067 271.0
WS2 (mp-224) <1 0 0> <1 1 0> 0.075 135.5
Mg (mp-153) <1 1 1> <1 0 0> 0.086 239.6
PbSe (mp-2201) <1 0 0> <1 0 0> 0.108 191.7
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.115 143.7
AlN (mp-661) <0 0 1> <1 0 0> 0.117 335.4
GaP (mp-2490) <1 0 0> <1 0 0> 0.126 239.6
InP (mp-20351) <1 1 0> <1 1 0> 0.144 203.3
InP (mp-20351) <1 1 1> <1 1 1> 0.149 249.0
BN (mp-984) <0 0 1> <1 0 0> 0.156 335.4
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.156 203.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.181 135.5
DyScO3 (mp-31120) <1 0 1> <1 1 1> 0.185 166.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.209 239.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.212 191.7
CdS (mp-672) <0 0 1> <1 1 1> 0.216 249.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.232 239.6
Ni (mp-23) <1 1 0> <1 0 0> 0.233 239.6
Cu (mp-30) <1 0 0> <1 0 0> 0.246 239.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.246 191.7
TbScO3 (mp-31119) <1 0 1> <1 1 1> 0.263 166.0
Ni (mp-23) <1 1 1> <1 0 0> 0.265 335.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.270 67.8
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.279 83.0
CdS (mp-672) <1 1 0> <1 1 0> 0.313 203.3
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.365 166.0
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.374 239.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
119 133 133 0 -0 -0
133 119 133 0 -0 -0
133 133 119 0 -0 -0
0 0 0 48 -0 -0
-0 -0 -0 -0 48 0
-0 -0 -0 -0 0 48
Compliance Tensor Sij (10-12Pa-1)
-45.1 23.8 23.8 0 0 0
23.8 -45.1 23.8 0 0 0
23.8 23.8 -45.1 0 0 0
0 0 0 21 0 0
0 0 0 0 21 0
0 0 0 0 0 21
Shear Modulus GV
26 GPa
Bulk Modulus KV
128 GPa
Shear Modulus GR
-23 GPa
Bulk Modulus KR
128 GPa
Shear Modulus GVRH
1 GPa
Bulk Modulus KVRH
128 GPa
Elastic Anisotropy
-10.47
Poisson's Ratio
0.50

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
112
U Values
--
Pseudopotentials
VASP PAW: Sm_3 Ho_3 Ir
Final Energy/Atom
-7.4872 eV
Corrected Energy
-29.9488 eV
-29.9488 eV = -29.9488 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)