material

Hf(FeSi)2

ID:

mp-504741

DOI:

10.17188/1262028


Tags: Hafnium diiron disilicide

Material Details

Final Magnetic Moment
0.006 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
-0.644 eV

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

Energy Above Hull / Atom
0.024 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
8.77 g/cm3

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

Decomposes To
HfFeSi + FeSi
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
Pbcm [57]
Hall
-P 2c 2b
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 20933 from Topological Materials Database
Topological Classification
TI*
Subclassification
NLC
* Topological insulator
No Linear Combination of 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]
YAlO3 (mp-3792) <1 1 0> <0 1 0> 0.024 111.9
SiC (mp-11714) <0 0 1> <1 1 0> 0.025 256.8
SiC (mp-7631) <0 0 1> <1 1 0> 0.027 256.8
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.029 282.4
BN (mp-984) <1 0 0> <0 1 1> 0.030 154.1
LaF3 (mp-905) <1 1 0> <0 1 0> 0.043 186.5
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.044 282.4
LiF (mp-1138) <1 1 0> <0 0 1> 0.048 70.6
Ge (mp-32) <1 1 0> <0 0 1> 0.052 141.2
MgAl2O4 (mp-3536) <1 1 0> <0 0 1> 0.052 282.4
CdWO4 (mp-19387) <1 0 1> <0 1 0> 0.053 223.8
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.059 261.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.061 176.5
ZrO2 (mp-2858) <1 1 1> <1 1 0> 0.064 256.8
C (mp-66) <1 1 1> <0 0 1> 0.068 176.5
GaAs (mp-2534) <1 1 0> <0 0 1> 0.092 141.2
NaCl (mp-22862) <1 1 1> <0 0 1> 0.094 282.4
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.105 186.5
LiTaO3 (mp-3666) <1 1 0> <1 0 1> 0.106 126.1
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.111 186.5
GdScO3 (mp-5690) <1 1 0> <0 1 1> 0.120 256.8
SiC (mp-11714) <1 0 1> <0 1 0> 0.124 261.2
Ag (mp-124) <1 0 0> <0 1 0> 0.131 223.8
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.136 141.2
Te2W (mp-22693) <0 0 1> <0 0 1> 0.139 176.5
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.143 282.4
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.144 189.2
PbS (mp-21276) <1 1 1> <1 0 0> 0.154 313.5
TbScO3 (mp-31119) <1 1 0> <0 1 1> 0.160 256.8
WS2 (mp-224) <1 0 0> <1 0 0> 0.161 313.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.165 176.5
LiNbO3 (mp-3731) <1 1 0> <1 0 1> 0.166 126.1
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.169 256.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.174 141.2
BaF2 (mp-1029) <1 0 0> <1 0 1> 0.174 315.3
C (mp-66) <1 0 0> <0 1 1> 0.178 51.4
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.182 126.1
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.186 282.4
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.187 192.6
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.187 189.2
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.198 111.9
Au (mp-81) <1 0 0> <0 1 0> 0.209 223.8
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.216 219.8
Al (mp-134) <1 0 0> <0 0 1> 0.219 247.1
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.231 105.9
DyScO3 (mp-31120) <1 1 0> <0 1 1> 0.238 256.8
Ni (mp-23) <1 1 0> <0 0 1> 0.247 35.3
ZnO (mp-2133) <1 0 1> <1 0 0> 0.250 261.3
GaAs (mp-2534) <1 1 1> <0 0 1> 0.256 282.4
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.258 282.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
342 118 119 0 0 0
118 365 89 0 0 0
119 89 375 0 0 0
0 0 0 64 0 0
0 0 0 0 98 0
0 0 0 0 0 75
Compliance Tensor Sij (10-12Pa-1)
3.6 -0.9 -0.9 0 0 0
-0.9 3.1 -0.5 0 0 0
-0.9 -0.5 3.1 0 0 0
0 0 0 15.6 0 0
0 0 0 0 10.2 0
0 0 0 0 0 13.3
Shear Modulus GV
98 GPa
Bulk Modulus KV
193 GPa
Shear Modulus GR
90 GPa
Bulk Modulus KR
193 GPa
Shear Modulus GVRH
94 GPa
Bulk Modulus KVRH
193 GPa
Elastic Anisotropy
0.40
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sc(FeSi)2 (mp-505554) 0.1657 0.000 3
LiYbGe2 (mp-11944) 0.6916 0.000 3
LiCeGe2 (mp-20428) 0.6684 0.000 3
LiPrGe2 (mp-865658) 0.6622 0.000 3
LuGa2Pd (mp-1079942) 0.6858 0.000 3
HfPd (mp-1007692) 0.6780 0.000 2
HfPt (mp-1007691) 0.6834 0.000 2
ZrPd (mp-13495) 0.6896 0.000 2
MgBi2 (mp-1095014) 0.7049 0.089 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 Fe_pv Si
Final Energy/Atom
-8.1930 eV
Corrected Energy
-163.8594 eV
-163.8594 eV = -163.8594 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 20933
Submitted by
User remarks:
  • Hafnium diiron disilicide

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)