material

CrSi2

ID:

mp-1222

DOI:

10.17188/1188654


Tags: Chromium silicide (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
Unknown
Formation Energy / Atom
-0.363 eV

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

Energy Above Hull / Atom
0.011 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
5.03 g/cm3

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

Decomposes To
CrSi2
Band Gap
0.364 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
P6222 [180]
Hall
P 62 2c (0 0 1)
Point Group
622
Crystal System
hexagonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
GaSe (mp-1943) <0 0 1> <0 0 1> 0.000 50.5
PbSe (mp-2201) <1 1 1> <0 0 1> 0.004 67.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.007 67.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.008 67.3
LaF3 (mp-905) <0 0 1> <0 0 1> 0.015 319.7
MgO (mp-1265) <1 1 1> <0 0 1> 0.016 218.7
GaSb (mp-1156) <1 1 1> <0 0 1> 0.018 67.3
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.028 194.4
CdSe (mp-2691) <1 1 1> <0 0 1> 0.038 67.3
Ni (mp-23) <1 1 0> <1 0 1> 0.040 261.7
Au (mp-81) <1 0 0> <1 0 1> 0.070 261.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.070 353.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.071 134.6
InSb (mp-20012) <1 0 0> <0 0 1> 0.077 353.3
Cu (mp-30) <1 1 1> <0 0 1> 0.084 67.3
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.096 140.3
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.103 201.9
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.104 319.7
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.107 252.4
GaN (mp-804) <0 0 1> <0 0 1> 0.108 117.8
Ag (mp-124) <1 0 0> <1 0 1> 0.120 261.7
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.139 269.2
Te2W (mp-22693) <0 0 1> <1 0 0> 0.151 112.2
CdS (mp-672) <0 0 1> <0 0 1> 0.153 201.9
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.155 252.4
C (mp-66) <1 1 1> <0 0 1> 0.157 67.3
Te2W (mp-22693) <1 0 0> <1 1 0> 0.166 97.2
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.179 252.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.184 67.3
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.188 269.2
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.192 269.2
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.210 67.3
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.224 67.3
Te2W (mp-22693) <0 1 0> <0 0 1> 0.226 269.2
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.228 302.8
InAs (mp-20305) <1 1 1> <0 0 1> 0.239 67.3
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.251 252.5
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.271 56.1
Al (mp-134) <1 1 0> <1 0 0> 0.275 252.5
TiO2 (mp-390) <0 0 1> <0 0 1> 0.284 117.8
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.286 319.7
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.288 117.8
LaF3 (mp-905) <1 1 0> <1 0 0> 0.292 280.6
Ag (mp-124) <1 1 1> <0 0 1> 0.293 117.8
C (mp-48) <0 0 1> <0 0 1> 0.295 67.3
Ni (mp-23) <1 0 0> <1 1 1> 0.306 257.2
BN (mp-984) <1 0 0> <1 1 0> 0.307 97.2
Mg (mp-153) <1 0 1> <1 0 1> 0.314 130.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.314 67.3
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.315 140.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
403 67 104 0 0 0
67 403 104 0 0 0
104 104 406 0 0 0
0 0 0 151 0 0
0 0 0 0 151 0
0 0 0 0 0 168
Compliance Tensor Sij (10-12Pa-1)
2.7 -0.3 -0.6 0 0 0
-0.3 2.7 -0.6 0 0 0
-0.6 -0.6 2.8 0 0 0
0 0 0 6.6 0 0
0 0 0 0 6.6 0
0 0 0 0 0 6
Shear Modulus GV
157 GPa
Bulk Modulus KV
196 GPa
Shear Modulus GR
156 GPa
Bulk Modulus KR
195 GPa
Shear Modulus GVRH
156 GPa
Bulk Modulus KVRH
196 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.18

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Si Cr_pv
Final Energy/Atom
-7.1925 eV
Corrected Energy
-64.7326 eV
-64.7326 eV = -64.7326 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 626787
  • 16836
  • 626792
  • 626765
  • 71502
  • 626769
  • 626798
  • 626776
  • 626781

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)