material

HfSiMo

ID:

mp-22258

DOI:

10.17188/1197484


Tags: Hafnium molybdenum 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
-0.708 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
10.05 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 68789 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
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]
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.011 127.7
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.026 124.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.029 195.0
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.029 121.8
ZrO2 (mp-2858) <1 0 1> <0 1 0> 0.040 86.3
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.042 86.3
AlN (mp-661) <1 0 0> <0 1 0> 0.044 172.7
YAlO3 (mp-3792) <0 0 1> <0 1 1> 0.044 113.1
MgAl2O4 (mp-3536) <1 0 0> <0 1 0> 0.045 201.4
GaP (mp-2490) <1 0 0> <0 0 1> 0.047 121.8
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.048 121.8
PbSe (mp-2201) <1 0 0> <0 0 1> 0.057 195.0
Fe2O3 (mp-24972) <1 1 0> <1 0 1> 0.058 124.0
SiC (mp-11714) <1 0 1> <0 1 1> 0.067 226.3
Si (mp-149) <1 1 0> <1 1 0> 0.075 127.7
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.082 127.7
GaP (mp-2490) <1 1 0> <1 1 0> 0.086 127.7
GaSb (mp-1156) <1 0 0> <0 0 1> 0.092 195.0
AlN (mp-661) <1 1 1> <0 1 1> 0.097 113.1
Ni (mp-23) <1 1 0> <0 1 0> 0.114 86.3
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 0.117 201.4
ZrO2 (mp-2858) <1 0 0> <0 1 1> 0.126 113.1
CdSe (mp-2691) <1 0 0> <0 0 1> 0.131 195.0
MgO (mp-1265) <1 1 0> <0 1 0> 0.134 259.0
Ge (mp-32) <1 0 0> <0 1 0> 0.142 201.4
AlN (mp-661) <0 0 1> <1 1 0> 0.157 127.7
Ni (mp-23) <1 0 0> <0 0 1> 0.161 24.4
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.162 127.7
C (mp-48) <1 1 1> <0 1 0> 0.167 201.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.175 292.4
MgF2 (mp-1249) <1 1 0> <0 1 1> 0.176 226.3
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.191 205.1
SiC (mp-11714) <1 0 0> <0 0 1> 0.196 316.8
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.197 228.1
KP(HO2)2 (mp-23959) <1 0 0> <0 1 1> 0.198 113.1
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 1 1> 0.200 113.1
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.200 243.7
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.209 287.8
WS2 (mp-224) <0 0 1> <0 1 0> 0.211 287.8
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.220 186.0
C (mp-48) <0 0 1> <0 0 1> 0.226 170.6
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.230 195.0
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.246 319.3
MoSe2 (mp-1634) <1 1 1> <0 0 1> 0.250 268.1
LaAlO3 (mp-2920) <1 0 1> <0 1 0> 0.252 230.2
BaTiO3 (mp-5986) <1 1 0> <0 1 1> 0.257 188.5
WSe2 (mp-1821) <1 0 1> <0 1 0> 0.265 259.0
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.269 191.6
GaAs (mp-2534) <1 0 0> <0 1 0> 0.272 201.4
CsI (mp-614603) <1 0 0> <0 0 1> 0.274 121.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
315 99 161 0 0 0
99 359 124 0 0 0
161 124 258 0 0 0
0 0 0 123 0 0
0 0 0 0 135 0
0 0 0 0 0 102
Compliance Tensor Sij (10-12Pa-1)
4.7 -0.3 -2.8 0 0 0
-0.3 3.4 -1.4 0 0 0
-2.8 -1.4 6.3 0 0 0
0 0 0 8.1 0 0
0 0 0 0 7.4 0
0 0 0 0 0 9.8
Shear Modulus GV
109 GPa
Bulk Modulus KV
189 GPa
Shear Modulus GR
99 GPa
Bulk Modulus KR
188 GPa
Shear Modulus GVRH
104 GPa
Bulk Modulus KVRH
189 GPa
Elastic Anisotropy
0.48
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZrVP (mp-22302) 0.4172 0.000 3
HfNbP (mp-22637) 0.2965 0.000 3
ZrNbP (mp-4500) 0.3062 0.000 3
HfVP (mp-1095442) 0.3340 0.000 3
HfGeMo (mp-1095449) 0.0810 0.000 3
US2 (mp-669500) 0.5031 0.000 2
USe2 (mp-20077) 0.4788 0.036 2
Nb5Ge4 (mp-21681) 0.4352 0.091 2
Lu5Ga3 (mp-1094132) 0.4615 0.009 2
V2P (mp-20541) 0.2985 0.000 2
Rb (mp-640416) 0.5536 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 Si Mo_pv
Final Energy/Atom
-9.4503 eV
Corrected Energy
-113.4034 eV
-113.4034 eV = -113.4034 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 68789
  • 638634
Submitted by
User remarks:
  • Hafnium molybdenum 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)