material

HfCuSi2

ID:

mp-20401

DOI:

10.17188/1195529


Tags: Hafnium copper silicide (1/1/2)

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
NM
Formation Energy / Atom
-0.474 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
8.10 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 87174 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point 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]
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.007 218.0
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.007 140.4
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.013 27.2
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.015 231.6
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.016 122.6
GaSe (mp-1943) <0 0 1> <1 1 0> 0.024 327.5
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.028 93.6
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.030 107.3
InSb (mp-20012) <1 0 0> <0 0 1> 0.030 177.1
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.031 46.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.040 109.0
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.042 122.6
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.043 132.3
CdTe (mp-406) <1 0 0> <0 0 1> 0.043 177.1
MgO (mp-1265) <1 1 1> <1 1 0> 0.043 93.6
CsI (mp-614603) <1 0 0> <0 0 1> 0.046 122.6
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.048 54.5
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.052 280.7
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.052 194.9
TePb (mp-19717) <1 1 0> <1 1 1> 0.053 243.6
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.063 204.3
KCl (mp-23193) <1 1 1> <1 1 0> 0.078 140.4
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.080 136.2
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.085 46.8
GaP (mp-2490) <1 0 0> <0 0 1> 0.091 122.6
GaN (mp-804) <1 1 1> <0 0 1> 0.093 122.6
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.094 109.0
KCl (mp-23193) <1 1 0> <1 0 0> 0.101 231.6
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.102 122.6
LiGaO2 (mp-5854) <1 1 1> <1 1 0> 0.110 280.7
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.123 198.5
GaTe (mp-542812) <1 0 0> <0 0 1> 0.125 313.3
GaN (mp-804) <0 0 1> <1 1 0> 0.130 280.7
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.134 231.6
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.139 27.2
Mg (mp-153) <1 1 1> <0 0 1> 0.142 122.6
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.146 198.5
LiGaO2 (mp-5854) <1 1 0> <1 0 1> 0.159 143.1
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.168 322.0
C (mp-48) <1 0 1> <0 0 1> 0.171 258.8
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.176 286.1
CdS (mp-672) <1 0 0> <1 0 0> 0.191 198.5
BN (mp-984) <1 0 0> <0 0 1> 0.192 231.6
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.203 122.6
LaAlO3 (mp-2920) <1 1 0> <1 1 1> 0.205 243.6
CdS (mp-672) <1 1 0> <0 0 1> 0.206 354.2
Ni (mp-23) <1 0 0> <0 0 1> 0.210 109.0
Ag (mp-124) <1 0 0> <0 0 1> 0.217 68.1
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.222 250.4
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.222 122.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
231 99 94 0 0 0
99 231 94 0 0 0
94 94 190 0 0 0
0 0 0 110 0 0
0 0 0 0 110 0
0 0 0 0 0 111
Compliance Tensor Sij (10-12Pa-1)
5.9 -1.7 -2.1 0 0 0
-1.7 5.9 -2.1 0 0 0
-2.1 -2.1 7.3 0 0 0
0 0 0 9.1 0 0
0 0 0 0 9.1 0
0 0 0 0 0 9
Shear Modulus GV
91 GPa
Bulk Modulus KV
136 GPa
Shear Modulus GR
83 GPa
Bulk Modulus KR
135 GPa
Shear Modulus GVRH
87 GPa
Bulk Modulus KVRH
135 GPa
Elastic Anisotropy
0.48
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZrCuSi2 (mp-19953) 0.0692 0.017 3
PrAgSb2 (mp-1079478) 0.0975 0.000 3
YAgSb2 (mp-1078739) 0.1233 0.000 3
HfCuGe2 (mp-1080469) 0.1265 0.000 3
ZrCuGe2 (mp-1095201) 0.1521 0.000 3
ZrCuSiP (mp-20588) 0.4536 0.000 4
TiCuGeAs (mp-1078472) 0.3251 0.044 4
ZrCuGeAs (mp-1078698) 0.3080 0.000 4
TiCuSiAs (mp-1080455) 0.4434 0.011 4
HfCuGeAs (mp-1080723) 0.2897 0.000 4
ThFe2 (mp-1062988) 0.6308 0.651 2
Ga (mp-569423) 0.7479 0.016 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
-6.7000 eV
Corrected Energy
-53.3162 eV
Uncorrected energy = -53.6002 eV Composition-based energy adjustment (0.071 eV/atom x 4.0 atoms) = 0.2840 eV Corrected energy = -53.3162 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 627918
  • 87174
Submitted by
User remarks:
  • Hafnium copper silicide (1/1/2)

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)