material

Hf(CoSi)2

ID:

mp-571367

DOI:

10.17188/1276220


Tags: High pressure experimental phase Cobalt hafnium silicide (1/2/2)

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
-0.761 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
8.76 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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 0 0> <0 0 1> 0.000 348.3
Au (mp-81) <1 0 0> <0 0 1> 0.001 69.7
PbSe (mp-2201) <1 0 0> <0 0 1> 0.003 348.3
CdSe (mp-2691) <1 0 0> <0 0 1> 0.007 348.3
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.020 250.8
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.029 250.7
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.031 55.7
Ag (mp-124) <1 0 0> <0 0 1> 0.034 69.7
Ni (mp-23) <1 0 0> <0 0 1> 0.037 111.5
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.046 348.3
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.054 125.4
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.055 107.5
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.074 348.3
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.077 107.5
GaN (mp-804) <1 0 0> <1 1 0> 0.077 50.7
C (mp-48) <0 0 1> <0 0 1> 0.080 111.5
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.090 262.7
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.101 222.9
Mg (mp-153) <1 0 0> <1 1 0> 0.102 50.7
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.115 125.4
MoS2 (mp-1434) <1 0 0> <1 1 0> 0.117 202.6
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.119 125.4
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.124 27.9
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.124 111.5
LaF3 (mp-905) <1 1 0> <0 0 1> 0.129 278.7
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.130 143.3
ZnO (mp-2133) <1 1 0> <1 1 0> 0.131 152.0
Mg (mp-153) <1 0 1> <0 0 1> 0.140 209.0
SiC (mp-11714) <1 0 1> <0 0 1> 0.158 320.5
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.184 195.1
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.193 345.9
SiC (mp-7631) <1 0 0> <0 0 1> 0.197 236.9
Cu (mp-30) <1 1 1> <0 0 1> 0.202 250.8
CsI (mp-614603) <1 0 0> <0 0 1> 0.203 125.4
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.203 125.4
Ag (mp-124) <1 1 1> <1 1 1> 0.241 210.1
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.249 115.3
MgO (mp-1265) <1 1 0> <1 0 1> 0.250 76.9
MgO (mp-1265) <1 1 1> <0 0 1> 0.251 222.9
Au (mp-81) <1 1 1> <1 1 1> 0.261 210.1
PbS (mp-21276) <1 1 0> <1 0 1> 0.264 153.7
KCl (mp-23193) <1 1 0> <1 0 1> 0.268 115.3
AlN (mp-661) <1 1 1> <1 1 0> 0.272 202.6
NdGaO3 (mp-3196) <1 1 1> <1 1 0> 0.284 202.6
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.307 139.3
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.309 27.9
InP (mp-20351) <1 0 0> <0 0 1> 0.316 69.7
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.317 209.0
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.320 236.9
ZnO (mp-2133) <1 1 1> <0 0 1> 0.322 125.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
306 132 128 0 0 0
132 306 128 0 0 0
128 128 327 0 0 0
0 0 0 110 0 0
0 0 0 0 110 0
0 0 0 0 0 129
Compliance Tensor Sij (10-12Pa-1)
4.4 -1.4 -1.2 0 0 0
-1.4 4.4 -1.2 0 0 0
-1.2 -1.2 4 0 0 0
0 0 0 9.1 0 0
0 0 0 0 9.1 0
0 0 0 0 0 7.8
Shear Modulus GV
107 GPa
Bulk Modulus KV
191 GPa
Shear Modulus GR
105 GPa
Bulk Modulus KR
190 GPa
Shear Modulus GVRH
106 GPa
Bulk Modulus KVRH
190 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
La3Cu4(P2O)2 (mp-6309) 0.5508 0.000 4
LaAl4 (mp-21109) 0.0881 0.017 2
CaAl4 (mp-1749) 0.1403 0.012 2
SrAl4 (mp-2775) 0.0976 0.000 2
KIn4 (mp-22481) 0.1715 0.000 2
BaAl4 (mp-1903) 0.1829 0.000 2
Zr(CoSi)2 (mp-569344) 0.0163 0.000 3
U(GeRh)2 (mp-21132) 0.0348 0.020 3
Np(GeRh)2 (mp-16471) 0.0095 0.000 3
Dy(CuGe)2 (mp-22066) 0.0366 0.000 3
Y(CuGe)2 (mp-4520) 0.0301 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: Hf_pv Co Si
Final Energy/Atom
-7.7660 eV
Corrected Energy
-38.8302 eV
-38.8302 eV = -38.8302 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 623793
Submitted by
User remarks:
  • High pressure experimental phase
  • Cobalt hafnium silicide (1/2/2)

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)