material

HfSiRh

ID:

mp-13472

DOI:

10.17188/1189610


Tags: High pressure experimental phase Hafnium rhodium silicide (1/1/1)

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
-1.070 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
10.77 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
GdScO3 (mp-5690) <0 1 1> <0 1 1> 0.010 272.4
YAlO3 (mp-3792) <0 1 0> <0 1 0> 0.012 117.2
CsI (mp-614603) <1 0 0> <0 0 1> 0.041 307.3
BN (mp-984) <1 1 1> <0 0 1> 0.048 102.4
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.061 307.3
LiNbO3 (mp-3731) <1 0 1> <0 1 0> 0.083 234.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.098 153.6
TbScO3 (mp-31119) <0 1 1> <0 1 1> 0.100 272.4
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.100 48.6
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.107 263.8
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.110 153.6
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.122 219.6
TePb (mp-19717) <1 0 0> <0 0 1> 0.127 128.0
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.150 226.9
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.152 153.6
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.169 194.3
Ni (mp-23) <1 0 0> <0 1 1> 0.171 194.6
GaN (mp-804) <1 0 1> <0 0 1> 0.179 76.8
ZnO (mp-2133) <1 0 0> <0 1 1> 0.179 155.7
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.182 230.5
GaP (mp-2490) <1 0 0> <0 0 1> 0.194 153.6
Ni (mp-23) <1 1 1> <1 0 0> 0.198 194.3
NaCl (mp-22862) <1 1 0> <0 1 1> 0.199 272.4
MgO (mp-1265) <1 1 0> <0 1 0> 0.205 205.1
ZnO (mp-2133) <0 0 1> <1 0 0> 0.214 194.3
Al2O3 (mp-1143) <1 1 0> <1 0 1> 0.224 109.8
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.227 307.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.227 128.0
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 0 0> 0.241 194.3
DyScO3 (mp-31120) <0 1 1> <0 1 1> 0.244 272.4
Mg (mp-153) <1 1 1> <0 1 1> 0.245 272.4
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.250 194.3
AlN (mp-661) <1 1 1> <0 0 1> 0.261 230.5
WSe2 (mp-1821) <1 0 0> <1 1 1> 0.287 249.0
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.295 56.7
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.301 322.4
MoSe2 (mp-1634) <1 0 0> <0 1 1> 0.308 155.7
GaN (mp-804) <0 0 1> <1 0 0> 0.308 145.7
AlN (mp-661) <1 1 0> <0 1 1> 0.311 272.4
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.324 76.8
Te2Mo (mp-602) <0 0 1> <0 1 1> 0.330 194.6
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.359 249.0
CeO2 (mp-20194) <1 1 1> <0 1 1> 0.361 155.7
Si (mp-149) <1 1 1> <0 1 1> 0.361 155.7
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.372 226.9
CdWO4 (mp-19387) <1 1 1> <0 1 0> 0.372 205.1
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.389 194.3
Al (mp-134) <1 1 1> <1 0 0> 0.389 194.3
SiC (mp-11714) <0 0 1> <0 1 0> 0.395 263.8
CdWO4 (mp-19387) <1 0 1> <0 1 0> 0.397 87.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
299 118 137 0 0 0
118 317 150 0 -0 0
137 150 282 0 -0 0
0 0 0 107 0 0
0 -0 -0 0 116 0
0 0 0 0 0 107
Compliance Tensor Sij (10-12Pa-1)
4.5 -0.8 -1.7 0 0 0
-0.8 4.4 -1.9 0 0 0
-1.7 -1.9 5.4 0 0 0
0 0 0 9.3 0 0
0 0 0 0 8.6 0
0 0 0 0 0 9.3
Shear Modulus GV
99 GPa
Bulk Modulus KV
190 GPa
Shear Modulus GR
96 GPa
Bulk Modulus KR
190 GPa
Shear Modulus GVRH
97 GPa
Bulk Modulus KVRH
190 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na2LiGaAs2 (mp-9722) 0.5064 0.000 4
K2LiInAs2 (mp-505431) 0.5053 0.000 4
LiCa2InGe2 (mp-570850) 0.5694 0.000 4
KNa4SnSb3 (mp-6758) 0.4467 0.004 4
Na2LiAlP2 (mp-9719) 0.5739 0.000 4
ThSe2 (mp-7951) 0.5127 0.000 2
SrH2 (mp-23714) 0.3751 0.000 2
BaH2 (mp-23715) 0.3181 0.000 2
YbH2 (mp-864603) 0.3298 0.000 2
CaH2 (mp-23713) 0.4028 0.000 2
TiSiRh (mp-672645) 0.1551 0.000 3
ZrPRu (mp-22268) 0.1951 0.000 3
YbZnAu (mp-13027) 0.2069 0.000 3
TiCoSi (mp-21306) 0.2164 0.000 3
ErGaCo (mp-11433) 0.1914 0.000 3
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: Si Rh_pv Hf_pv
Final Energy/Atom
-8.6493 eV
Corrected Energy
-103.7915 eV
-103.7915 eV = -103.7915 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 638834
  • 68790
Submitted by
User remarks:
  • High pressure experimental phase
  • Hafnium rhodium silicide (1/1/1)

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)