material

HfCuSi

ID:

mp-22489

DOI:

10.17188/1198734


Tags: Hafnium copper 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
NM
Formation Energy / Atom
-0.607 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
9.81 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

Electronic Structure

Topological data for ICSD ID 87199 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES
Crossing Type
Plane
* Semimetal
Enforced Semimetal with Line or Plane degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.016 274.6
CdS (mp-672) <1 1 1> <0 1 0> 0.022 311.7
InAs (mp-20305) <1 1 1> <1 1 0> 0.026 329.6
CdS (mp-672) <0 0 1> <1 1 0> 0.028 274.6
LaF3 (mp-905) <1 0 1> <1 0 0> 0.034 141.2
ZnTe (mp-2176) <1 1 1> <1 1 0> 0.035 329.6
CdS (mp-672) <1 1 0> <0 1 0> 0.038 198.4
LaF3 (mp-905) <0 0 1> <1 1 0> 0.043 274.6
GaP (mp-2490) <1 0 0> <0 0 1> 0.044 150.6
Si (mp-149) <1 0 0> <0 0 1> 0.047 150.6
C (mp-48) <1 1 0> <0 0 1> 0.049 100.4
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.053 150.6
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.066 276.1
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.070 106.7
GdScO3 (mp-5690) <1 0 1> <0 1 1> 0.072 113.6
LiTaO3 (mp-3666) <1 0 1> <0 1 0> 0.082 226.7
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.093 160.0
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.095 255.0
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.097 150.6
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.097 150.6
SiC (mp-7631) <1 0 0> <1 1 0> 0.107 329.6
C (mp-48) <1 1 1> <0 1 0> 0.120 170.0
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.122 326.3
C (mp-66) <1 1 0> <0 1 0> 0.124 198.4
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.131 164.8
GaN (mp-804) <1 0 0> <0 1 1> 0.132 151.4
BN (mp-984) <1 1 0> <0 0 1> 0.142 100.4
KCl (mp-23193) <1 1 0> <0 0 1> 0.146 175.7
GaTe (mp-542812) <1 0 0> <0 0 1> 0.146 225.9
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.148 141.2
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.150 255.0
NdGaO3 (mp-3196) <0 1 1> <0 1 1> 0.152 265.0
GaTe (mp-542812) <1 0 -1> <1 1 1> 0.154 301.9
TiO2 (mp-390) <1 1 0> <0 1 1> 0.164 265.0
DyScO3 (mp-31120) <0 1 1> <0 1 1> 0.169 265.0
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.174 141.2
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.180 213.3
GaTe (mp-542812) <0 0 1> <1 1 1> 0.182 301.9
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.183 141.2
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.188 311.7
WS2 (mp-224) <0 0 1> <1 0 0> 0.193 141.2
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.193 141.2
Al2O3 (mp-1143) <1 0 1> <0 1 1> 0.193 265.0
SiC (mp-8062) <1 1 0> <1 1 1> 0.194 241.6
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.199 276.1
AlN (mp-661) <1 1 1> <0 0 1> 0.199 225.9
SiC (mp-11714) <0 0 1> <0 1 0> 0.207 198.4
NaCl (mp-22862) <1 1 0> <1 1 1> 0.210 181.2
SiC (mp-7631) <0 0 1> <0 1 0> 0.211 198.4
Mg (mp-153) <0 0 1> <1 0 0> 0.213 141.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
256 89 111 0 0 0
89 243 122 0 0 0
111 122 255 0 0 0
0 0 0 111 0 0
0 0 0 0 93 0
0 0 0 0 0 85
Compliance Tensor Sij (10-12Pa-1)
5 -1 -1.7 0 0 0
-1 5.6 -2.3 0 0 0
-1.7 -2.3 5.8 0 0 0
0 0 0 9 0 0
0 0 0 0 10.7 0
0 0 0 0 0 11.7
Shear Modulus GV
87 GPa
Bulk Modulus KV
155 GPa
Shear Modulus GR
84 GPa
Bulk Modulus KR
155 GPa
Shear Modulus GVRH
85 GPa
Bulk Modulus KVRH
155 GPa
Elastic Anisotropy
0.19
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ScCuSi (mp-20083) 0.3326 0.009 3
ZrSbPd (mp-22036) 0.3235 0.000 3
ZrCuSi (mp-22522) 0.1771 0.000 3
YbZnPd (mp-13025) 0.3360 0.000 3
HfCuGe (mp-1095504) 0.1931 0.018 3
K2BaCdSb2 (mp-863761) 0.6800 0.000 4
K2SrCdSb2 (mp-863758) 0.7280 0.000 4
US2 (mp-669500) 0.5424 0.000 2
YbH2 (mp-864603) 0.5565 0.000 2
SrH2 (mp-23714) 0.5722 0.000 2
Yb2Au (mp-570901) 0.5826 0.006 2
BaH2 (mp-23715) 0.5463 0.000 2
Rb (mp-640416) 0.7285 0.057 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: Hf_pv Cu_pv Si
Final Energy/Atom
-7.1002 eV
Corrected Energy
-84.9182 eV
Uncorrected energy = -85.2022 eV Composition-based energy adjustment (0.071 eV/atom x 4.0 atoms) = 0.2840 eV Corrected energy = -84.9182 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 87199
  • 627916
Submitted by
User remarks:
  • Hafnium copper 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)