material

Cr3Si

ID:

mp-729

DOI:

10.17188/1282247


Tags: Chromium silicon (3/1) Chromium silicide (3/1)

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
Unknown
Formation Energy / Atom
-0.349 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
6.64 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
Pm3n [223]
Hall
-P 4n 2 3
Point Group
m3m
Crystal System
cubic

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]
Al (mp-134) <1 0 0> <1 0 0> 0.000 81.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.001 230.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.001 163.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.001 259.6
WS2 (mp-224) <0 0 1> <1 1 1> 0.003 35.3
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.003 35.3
C (mp-66) <1 0 0> <1 0 0> 0.006 102.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.007 57.7
KCl (mp-23193) <1 0 0> <1 0 0> 0.007 40.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.020 81.6
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.025 106.0
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.026 306.0
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.033 86.5
InP (mp-20351) <1 1 1> <1 1 1> 0.038 247.3
Mg (mp-153) <0 0 1> <1 1 1> 0.039 35.3
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.056 265.2
C (mp-48) <0 0 1> <1 1 1> 0.056 141.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.060 163.2
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.068 230.8
WS2 (mp-224) <1 0 1> <1 0 0> 0.069 183.6
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.085 141.3
GaP (mp-2490) <1 1 0> <1 1 0> 0.087 86.5
Te2W (mp-22693) <1 0 1> <1 1 0> 0.088 201.9
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.089 230.8
CsI (mp-614603) <1 1 1> <1 1 1> 0.094 106.0
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.094 306.0
CsI (mp-614603) <1 1 0> <1 1 0> 0.095 86.5
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.097 141.3
PbS (mp-21276) <1 1 1> <1 1 1> 0.099 247.3
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.109 306.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.119 163.2
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.124 244.8
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.128 141.3
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.151 346.1
Te2W (mp-22693) <0 0 1> <1 1 0> 0.154 201.9
CdS (mp-672) <0 0 1> <1 1 1> 0.156 106.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.157 244.8
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.167 317.3
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.169 106.0
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.171 163.2
Ni (mp-23) <1 1 0> <1 1 0> 0.173 317.3
SiC (mp-8062) <1 1 1> <1 0 0> 0.181 367.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.191 163.2
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.217 115.4
GaN (mp-804) <0 0 1> <1 1 1> 0.218 35.3
WS2 (mp-224) <1 1 0> <1 1 1> 0.230 318.0
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.231 86.5
Mg (mp-153) <1 0 1> <1 0 0> 0.234 224.4
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.244 282.6
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.278 106.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
483 132 132 0 0 0
132 483 132 0 0 0
132 132 483 0 0 0
0 0 0 141 0 0
0 0 0 0 141 0
0 0 0 0 0 141
Compliance Tensor Sij (10-12Pa-1)
2.3 -0.5 -0.5 0 0 0
-0.5 2.3 -0.5 0 0 0
-0.5 -0.5 2.3 0 0 0
0 0 0 7.1 0 0
0 0 0 0 7.1 0
0 0 0 0 0 7.1
Shear Modulus GV
155 GPa
Bulk Modulus KV
249 GPa
Shear Modulus GR
153 GPa
Bulk Modulus KR
249 GPa
Shear Modulus GVRH
154 GPa
Bulk Modulus KVRH
249 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Si Cr_pv
Final Energy/Atom
-8.9338 eV
Corrected Energy
-71.4701 eV
-71.4701 eV = -71.4701 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53218
  • 16835
  • 626790
  • 626761
  • 626764
  • 626786
  • 626767
  • 626797
  • 626771
  • 626775
  • 626777
  • 626779
  • 626780
  • 32509

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)