material

ZrSi
ID:

mp-893
DOI:

10.17188/1312835

Tags: Zirconium silicide High pressure experimental phase Zirconium silicide (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
Non-magnetic
Formation Energy / Atom
-0.934 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
5.55 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

Band Structure

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

sign indicates spin ↑ ↓

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]
C (mp-66) <1 0 0> <1 0 1> 0.001 127.9
InP (mp-20351) <1 0 0> <1 0 1> 0.002 213.2
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.003 127.9
GaSe (mp-1943) <0 0 1> <0 1 1> 0.013 100.8
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.022 127.9
BN (mp-984) <1 1 0> <1 1 1> 0.023 100.7
TePb (mp-19717) <1 0 0> <1 1 1> 0.028 302.0
SiC (mp-11714) <1 1 0> <0 0 1> 0.042 162.3
C (mp-48) <0 0 1> <0 0 1> 0.043 142.0
ZnO (mp-2133) <1 1 0> <0 0 1> 0.046 60.9
SiC (mp-7631) <1 1 0> <0 0 1> 0.048 81.1
InAs (mp-20305) <1 1 0> <0 0 1> 0.048 162.3
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.049 162.3
TePb (mp-19717) <1 1 0> <0 0 1> 0.055 60.9
C (mp-66) <1 1 0> <0 0 1> 0.056 162.3
TiO2 (mp-390) <0 0 1> <0 1 1> 0.057 100.8
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.058 127.9
SiC (mp-8062) <1 1 0> <0 0 1> 0.061 81.1
NaCl (mp-22862) <1 1 0> <0 0 1> 0.068 182.6
BaF2 (mp-1029) <1 0 0> <0 1 1> 0.071 235.1
GaSe (mp-1943) <1 0 0> <0 1 1> 0.078 67.2
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.081 240.9
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.085 284.0
CaCO3 (mp-3953) <1 0 1> <0 1 1> 0.091 268.7
SiC (mp-7631) <1 0 0> <0 0 1> 0.093 142.0
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.104 182.6
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.106 162.3
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.108 344.8
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.113 160.6
Ge3(BiO3)4 (mp-23560) <1 1 0> <0 0 1> 0.114 162.3
PbSe (mp-2201) <1 0 0> <0 1 1> 0.116 235.1
Ni (mp-23) <1 1 0> <1 1 0> 0.128 138.2
KP(HO2)2 (mp-23959) <0 1 1> <0 1 0> 0.130 107.1
CdSe (mp-2691) <1 1 0> <0 0 1> 0.142 162.3
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.144 127.9
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.145 230.4
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.156 75.0
CdTe (mp-406) <1 1 1> <0 0 1> 0.166 304.3
InSb (mp-20012) <1 1 1> <0 0 1> 0.170 304.3
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.170 162.3
GaSb (mp-1156) <1 0 0> <0 1 1> 0.170 235.1
NaCl (mp-22862) <1 0 0> <1 0 1> 0.174 127.9
AlN (mp-661) <0 0 1> <0 0 1> 0.176 101.4
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.178 322.5
Al (mp-134) <1 1 0> <0 0 1> 0.179 182.6
GaSb (mp-1156) <1 1 0> <0 0 1> 0.184 162.3
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.187 107.1
ZnO (mp-2133) <0 0 1> <1 1 1> 0.193 151.0
BN (mp-984) <1 0 0> <0 1 1> 0.195 134.3
PbS (mp-21276) <1 0 0> <1 0 1> 0.208 213.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
297 75 70 0 0 0
75 229 107 0 0 0
70 107 244 0 0 0
0 0 0 138 0 0
0 0 0 0 78 0
0 0 0 0 0 94
Compliance Tensor Sij (10-12Pa-1)
3.8 -0.9 -0.7 0 0 0
-0.9 5.7 -2.2 0 0 0
-0.7 -2.2 5.3 0 0 0
0 0 0 7.3 0 0
0 0 0 0 12.8 0
0 0 0 0 0 10.7
Shear Modulus GV
97 GPa
Bulk Modulus KV
142 GPa
Shear Modulus GR
90 GPa
Bulk Modulus KR
141 GPa
Shear Modulus GVRH
93 GPa
Bulk Modulus KVRH
141 GPa
Elastic Anisotropy
0.36
Poisson's Ratio
0.23

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Hf2NiP (mp-5918) 0.3449 0.000 3
Zr2CoP (mp-29152) 0.3880 0.000 3
Zr2NiP (mp-29153) 0.4154 0.000 3
Hf2CoP (mp-29154) 0.3078 0.000 3
Ba2PtAu (mp-675690) 0.5830 0.011 3
SrCa2In2Ge (mp-619206) 0.3376 0.105 4
TiSi (mp-7092) 0.1915 0.000 2
ZrGe (mp-1025513) 0.2435 0.000 2
HfSi (mp-1042) 0.0782 0.000 2
LuGa (mp-1001613) 0.2365 0.000 2
ScGa (mp-11411) 0.2443 0.000 2
Si (mp-1001113) 0.6491 0.477 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: Si Zr_sv
Final Energy/Atom
-7.9205 eV
Corrected Energy
-63.3643 eV
-63.3643 eV = -63.3643 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 652609
  • 16771
  • 652613
  • 43245
Submitted by
User remarks:
  • High pressure experimental phase
  • Zirconium silicide (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)