material

Hf3(CuSi)4

ID:

mp-10245

DOI:

10.17188/1186844


Tags: Hafnium copper silicide (3/4/4)

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
-0.510 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.001 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
9.21 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
HfCuSi + HfCuSi2 + Cu15Si4
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
Immm [71]
Hall
-I 2 2
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 87201 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR
* Topological insulator
Split Elementary Band Representations

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]
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.007 274.7
KCl (mp-23193) <1 1 0> <1 0 1> 0.013 173.3
LiF (mp-1138) <1 1 0> <1 0 1> 0.017 259.9
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.021 299.7
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.027 194.8
Mg (mp-153) <0 0 1> <0 0 1> 0.027 174.8
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.028 274.7
C (mp-48) <1 1 0> <0 0 1> 0.032 99.9
C (mp-48) <0 0 1> <1 0 1> 0.033 173.3
C (mp-48) <1 0 0> <0 0 1> 0.039 249.8
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.051 99.9
SiC (mp-7631) <1 0 0> <0 1 1> 0.063 284.0
GaP (mp-2490) <1 1 0> <0 0 1> 0.063 299.7
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.068 194.8
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.071 201.1
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.075 349.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.076 174.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.077 174.8
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.081 299.7
Te2W (mp-22693) <1 0 1> <0 0 1> 0.083 99.9
Mg (mp-153) <1 0 1> <0 0 1> 0.084 74.9
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.097 97.4
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.099 349.7
NdGaO3 (mp-3196) <1 1 1> <0 1 0> 0.102 204.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 0> 0.114 194.8
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.120 194.8
LiTaO3 (mp-3666) <1 0 1> <0 1 1> 0.124 227.2
LaF3 (mp-905) <1 0 1> <0 1 1> 0.130 284.0
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.131 274.7
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.135 249.8
Te2Mo (mp-602) <1 1 0> <0 1 1> 0.140 284.0
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.140 248.9
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.146 349.7
ZnO (mp-2133) <1 0 1> <0 1 1> 0.150 340.8
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.160 274.7
AlN (mp-661) <1 1 1> <0 0 1> 0.164 224.8
C (mp-48) <1 1 1> <0 0 1> 0.165 99.9
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.178 274.7
TePb (mp-19717) <1 0 0> <0 1 0> 0.179 255.1
InAs (mp-20305) <1 1 0> <0 0 1> 0.182 324.7
Si (mp-149) <1 0 0> <0 0 1> 0.185 149.9
C (mp-66) <1 0 0> <1 0 0> 0.186 165.9
Ge (mp-32) <1 0 0> <1 0 0> 0.186 165.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.187 149.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.189 199.8
Si (mp-149) <1 1 0> <0 0 1> 0.196 299.7
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.201 274.7
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.203 324.7
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.206 299.7
GaAs (mp-2534) <1 0 0> <1 0 0> 0.207 165.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
237 84 121 0 0 0
84 298 88 0 0 0
121 88 263 0 0 0
0 0 0 78 0 0
0 0 0 0 119 0
0 0 0 0 0 63
Compliance Tensor Sij (10-12Pa-1)
5.7 -0.9 -2.3 0 0 0
-0.9 3.9 -0.9 0 0 0
-2.3 -0.9 5.1 0 0 0
0 0 0 12.8 0 0
0 0 0 0 8.4 0
0 0 0 0 0 15.9
Shear Modulus GV
86 GPa
Bulk Modulus KV
154 GPa
Shear Modulus GR
80 GPa
Bulk Modulus KR
153 GPa
Shear Modulus GVRH
83 GPa
Bulk Modulus KVRH
153 GPa
Elastic Anisotropy
0.34
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Er3(CuGe)4 (mp-567621) 0.3410 0.000 3
Ho3(AgSn)4 (mp-567670) 0.2537 0.014 3
Zr3(CuSi)4 (mp-10244) 0.0882 0.000 3
Dy3(AgSn)4 (mp-22808) 0.2599 0.009 3
Tm3(FeGe)4 (mp-1095685) 0.3364 0.011 3
Sr3Ag2 (mp-30357) 0.7451 0.000 2
Pu5Ir4 (mp-21674) 0.7071 0.763 2
Er3Ni2 (mp-540546) 0.7293 0.003 2
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
-6.6879 eV
Corrected Energy
-73.2826 eV
Uncorrected energy = -73.5666 eV Composition-based energy adjustment (0.071 eV/atom x 4.0 atoms) = 0.2840 eV Corrected energy = -73.2826 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 87201
Submitted by
User remarks:
  • Hafnium copper silicide (3/4/4)

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)