material

CrSi2

ID:

mp-11191

DOI:

10.17188/1187623


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
0.365 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
P6422 [181]
Hall
P 64 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> 0.003 67.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.006 67.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.006 67.3
LaF3 (mp-905) <0 0 1> <0 0 1> 0.013 319.6
GaSb (mp-1156) <1 1 1> <0 0 1> 0.016 67.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.018 218.7
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.030 194.4
CdSe (mp-2691) <1 1 1> <0 0 1> 0.035 67.3
Ni (mp-23) <1 1 0> <1 0 1> 0.038 261.7
Au (mp-81) <1 0 0> <1 0 1> 0.069 261.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.069 353.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.070 134.6
InSb (mp-20012) <1 0 0> <0 0 1> 0.076 353.2
Cu (mp-30) <1 1 1> <0 0 1> 0.089 67.3
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.097 140.3
GaN (mp-804) <0 0 1> <0 0 1> 0.103 117.7
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.108 252.3
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.108 201.8
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.109 319.6
Ag (mp-124) <1 0 0> <1 0 1> 0.117 261.7
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.143 269.1
Te2W (mp-22693) <0 0 1> <1 0 0> 0.145 112.2
CdS (mp-672) <0 0 1> <0 0 1> 0.147 201.8
C (mp-66) <1 1 1> <0 0 1> 0.151 67.3
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.152 252.3
Te2W (mp-22693) <1 0 0> <1 1 0> 0.170 97.2
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.177 67.3
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.184 252.3
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.190 269.1
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.199 269.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.203 67.3
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.225 302.8
Te2W (mp-22693) <0 1 0> <0 0 1> 0.227 269.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.232 67.3
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.232 67.3
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.251 252.5
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.269 56.1
TiO2 (mp-390) <0 0 1> <0 0 1> 0.277 117.7
Al (mp-134) <1 1 0> <1 0 0> 0.278 252.5
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.279 117.7
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.286 319.6
LaF3 (mp-905) <1 1 0> <1 0 0> 0.288 280.5
Ag (mp-124) <1 1 1> <0 0 1> 0.302 117.7
C (mp-48) <0 0 1> <0 0 1> 0.304 67.3
BN (mp-984) <1 0 0> <1 1 0> 0.306 97.2
Ni (mp-23) <1 0 0> <1 1 1> 0.308 257.1
LiF (mp-1138) <1 1 1> <0 0 1> 0.309 117.7
BN (mp-984) <1 1 0> <0 0 1> 0.314 33.6
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.317 140.3
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
195 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
  • 96026

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)