material

CrSi2

ID:

mp-8937

DOI:

10.17188/1312847


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
-0.374 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
5.02 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CsI (mp-614603) <1 0 0> <0 0 1> 0.000 123.5
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.003 197.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 0> 0.003 197.1
BN (mp-984) <0 0 1> <1 1 0> 0.004 32.8
ZnO (mp-2133) <0 0 1> <1 1 0> 0.005 65.7
WS2 (mp-224) <0 0 1> <1 1 0> 0.010 229.9
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.011 229.9
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.013 65.7
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.014 123.5
Al (mp-134) <1 1 1> <1 1 0> 0.017 197.1
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.023 152.0
InAs (mp-20305) <1 0 0> <0 0 1> 0.026 38.0
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.037 38.0
MgAl2O4 (mp-3536) <1 1 1> <1 1 0> 0.038 229.9
YVO4 (mp-19133) <1 1 1> <1 0 1> 0.039 250.9
BN (mp-984) <1 1 1> <1 1 1> 0.041 34.2
Mg (mp-153) <0 0 1> <1 1 0> 0.052 229.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.053 66.5
MgAl2O4 (mp-3536) <1 0 0> <1 0 1> 0.055 200.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.055 66.5
NdGaO3 (mp-3196) <0 1 0> <1 1 1> 0.058 170.9
InAs (mp-20305) <1 1 1> <1 1 0> 0.060 65.7
C (mp-48) <1 0 1> <1 0 1> 0.062 100.4
TePb (mp-19717) <1 0 0> <0 0 1> 0.063 85.5
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.064 46.4
GaN (mp-804) <1 0 0> <0 0 1> 0.065 152.0
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.067 123.5
ZnTe (mp-2176) <1 1 1> <1 1 0> 0.077 65.7
SiC (mp-8062) <1 0 0> <0 0 1> 0.078 19.0
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.091 123.5
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.094 262.7
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.096 65.7
WSe2 (mp-1821) <1 1 1> <1 1 0> 0.106 262.7
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.108 197.1
C (mp-66) <1 1 1> <1 1 0> 0.118 65.7
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.125 266.0
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.128 38.0
Ag (mp-124) <1 0 0> <0 0 1> 0.130 85.5
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.132 85.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.140 76.0
SiC (mp-7631) <1 0 0> <1 0 0> 0.144 46.4
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.144 123.5
CaCO3 (mp-3953) <1 0 0> <1 1 0> 0.146 262.7
SiC (mp-11714) <1 0 0> <1 0 0> 0.153 92.9
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.161 266.0
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.166 152.0
TePb (mp-19717) <1 1 0> <1 0 1> 0.167 301.1
WS2 (mp-224) <1 1 0> <0 0 1> 0.169 237.5
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.184 325.1
GaN (mp-804) <1 0 1> <1 0 0> 0.186 116.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
359 112 93 0 0 0
112 359 93 0 0 0
93 93 446 0 0 0
0 0 0 204 0 0
0 0 0 0 204 0
0 0 0 0 0 179
Compliance Tensor Sij (10-12Pa-1)
3.2 -0.9 -0.5 0 0 0
-0.9 3.2 -0.5 0 0 0
-0.5 -0.5 2.4 0 0 0
0 0 0 4.9 0 0
0 0 0 0 4.9 0
0 0 0 0 0 5.6
Shear Modulus GV
175 GPa
Bulk Modulus KV
196 GPa
Shear Modulus GR
169 GPa
Bulk Modulus KR
195 GPa
Shear Modulus GVRH
172 GPa
Bulk Modulus KVRH
195 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.16

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: Si Cr_pv
Final Energy/Atom
-7.2039 eV
Corrected Energy
-21.6118 eV
-21.6118 eV = -21.6118 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 71499

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)