material

HfSiPd

ID:

mp-10457

DOI:

10.17188/1187135


Tags: High pressure experimental phase Hafnium palladium 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
-0.958 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
10.62 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]
GaSb (mp-1156) <1 1 1> <1 0 0> 0.003 201.2
PbSe (mp-2201) <1 1 1> <1 0 0> 0.003 201.2
CdSe (mp-2691) <1 1 1> <1 0 0> 0.011 201.2
GaP (mp-2490) <1 1 1> <0 1 1> 0.020 156.9
C (mp-48) <0 0 1> <1 0 1> 0.025 169.5
Fe3O4 (mp-19306) <1 0 0> <1 1 0> 0.028 291.9
CaF2 (mp-2741) <1 1 1> <0 1 1> 0.063 156.9
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.074 251.5
C (mp-66) <1 1 0> <0 1 1> 0.087 235.4
Cu (mp-30) <1 0 0> <1 1 0> 0.091 116.8
Si (mp-149) <1 1 1> <0 1 1> 0.094 156.9
MgO (mp-1265) <1 0 0> <1 1 0> 0.100 233.6
AlN (mp-661) <1 1 0> <0 1 1> 0.100 274.6
CeO2 (mp-20194) <1 1 1> <0 1 1> 0.104 156.9
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.110 319.0
SiC (mp-7631) <1 0 0> <1 1 0> 0.115 233.6
CsI (mp-614603) <1 0 0> <0 0 1> 0.116 308.5
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.126 255.2
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.131 255.2
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.134 231.3
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.140 154.2
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.147 201.2
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.149 154.2
BN (mp-984) <1 0 0> <1 1 0> 0.150 58.4
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.152 308.5
TePb (mp-19717) <1 0 0> <0 0 1> 0.156 128.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.158 77.1
C (mp-66) <1 1 1> <0 0 1> 0.158 154.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.159 77.1
NdGaO3 (mp-3196) <1 1 1> <0 0 1> 0.172 205.6
InAs (mp-20305) <1 1 1> <1 0 0> 0.174 201.2
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.177 266.7
BN (mp-984) <0 0 1> <0 0 1> 0.182 77.1
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.185 291.9
Ge (mp-32) <1 0 0> <0 1 0> 0.191 266.7
LiF (mp-1138) <1 0 0> <0 1 0> 0.192 266.7
NaCl (mp-22862) <1 1 1> <0 0 1> 0.197 334.2
MgAl2O4 (mp-3536) <1 0 0> <0 1 0> 0.197 266.7
Te2Mo (mp-602) <1 1 1> <1 0 1> 0.200 282.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.206 231.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.207 231.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.214 154.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.219 128.5
C (mp-48) <1 1 1> <0 0 1> 0.227 334.2
GaAs (mp-2534) <1 0 0> <0 1 0> 0.229 266.7
PbSe (mp-2201) <1 1 0> <0 1 1> 0.237 274.6
SrTiO3 (mp-4651) <1 1 1> <0 0 1> 0.237 205.6
GaSb (mp-1156) <1 1 0> <0 1 1> 0.248 274.6
C (mp-48) <1 0 1> <0 0 1> 0.257 257.0
C (mp-66) <1 0 0> <1 1 0> 0.261 116.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
262 99 128 0 0 0
99 309 123 0 0 0
128 123 255 0 0 0
0 0 0 100 0 0
0 0 0 0 119 0
0 0 0 0 0 95
Compliance Tensor Sij (10-12Pa-1)
5.2 -0.8 -2.2 0 0 0
-0.8 4.1 -1.6 0 0 0
-2.2 -1.6 5.8 0 0 0
0 0 0 10 0 0
0 0 0 0 8.4 0
0 0 0 0 0 10.6
Shear Modulus GV
94 GPa
Bulk Modulus KV
170 GPa
Shear Modulus GR
91 GPa
Bulk Modulus KR
169 GPa
Shear Modulus GVRH
92 GPa
Bulk Modulus KVRH
169 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na2LiGaAs2 (mp-9722) 0.5746 0.000 4
LiCa2InGe2 (mp-570850) 0.4489 0.000 4
Yb2LiInGe2 (mp-977355) 0.4661 0.000 4
KNa4SnSb3 (mp-6758) 0.5165 0.004 4
Sr2LiInGe2 (mp-571617) 0.4853 0.000 4
ThSe2 (mp-7951) 0.4121 0.000 2
SrH2 (mp-23714) 0.3896 0.000 2
BaH2 (mp-23715) 0.3688 0.000 2
YbH2 (mp-864603) 0.3830 0.000 2
CaH2 (mp-23713) 0.4041 0.000 2
TiSiNi (mp-510409) 0.1968 0.000 3
HfSiPt (mp-10456) 0.1455 0.000 3
TaGeRh (mp-972224) 0.1527 0.000 3
EuCdAu (mp-11084) 0.1618 0.000 3
ZrSiPt (mp-972187) 0.1364 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 Pd Hf_pv
Final Energy/Atom
-7.8122 eV
Corrected Energy
-93.7465 eV
-93.7465 eV = -93.7465 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 638775
  • 90279
Submitted by
User remarks:
  • High pressure experimental phase
  • Hafnium palladium 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)