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
-0.732 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 ↑ ↓

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%)

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

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
TiFeCoSi (mp-998971) 0.0000 0.027 4
TiFeCoAs (mp-998974) 0.0000 0.146 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
NdAu3 (mp-975073) 0.0000 0.014 2
SmH3 (mp-867857) 0.0000 0.000 2
LaCd3 (mp-862559) 0.0000 0.003 2
ScCu3 (mp-973100) 0.0000 0.040 2
Si3P (mp-972741) 0.0000 0.627 2
LiLuPd2 (mp-977374) 0.0000 0.000 3
Hf2ReNi (mp-977544) 0.0000 0.000 3
Ho2CdOs (mp-863652) 0.0000 0.000 3
LiFeRh2 (mp-862290) 0.0000 0.000 3
ScTaFe2 (mp-973089) 0.0000 0.016 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: 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)