material

Nb2Co3Si

ID:

mp-10366

DOI:

10.17188/1187044


Tags: Cobalt niobium silicon (3/2/1)

Material Details

Final Magnetic Moment
0.004 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
NM
Formation Energy / Atom
-0.453 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
8.37 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 53018 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

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

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
InP (mp-20351) <1 1 1> <0 0 1> 0.004 61.6
Mg (mp-153) <0 0 1> <0 0 1> 0.004 61.6
CdSe (mp-2691) <1 1 1> <0 0 1> 0.006 266.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.006 61.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.006 61.6
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.010 318.4
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.020 143.7
GaSb (mp-1156) <1 1 1> <0 0 1> 0.021 266.8
CdS (mp-672) <0 0 1> <0 0 1> 0.022 61.6
C (mp-66) <1 1 1> <0 0 1> 0.023 266.8
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.033 184.7
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.036 266.8
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.049 266.8
PbSe (mp-2201) <1 1 1> <0 0 1> 0.052 266.8
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.055 210.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.063 143.7
InAs (mp-20305) <1 1 1> <0 0 1> 0.066 266.8
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.086 318.4
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.109 210.5
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.118 66.9
Ag (mp-124) <1 1 1> <0 0 1> 0.144 266.8
MgO (mp-1265) <1 0 0> <0 0 1> 0.148 143.7
C (mp-48) <1 0 1> <1 0 0> 0.148 220.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.148 61.6
TiO2 (mp-390) <1 0 1> <1 1 0> 0.159 318.4
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.168 184.7
ZnO (mp-2133) <1 0 1> <1 0 0> 0.169 294.1
Cu (mp-30) <1 0 0> <1 0 1> 0.172 168.4
AlN (mp-661) <1 0 1> <0 0 1> 0.190 266.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.195 257.3
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.200 294.1
PbS (mp-21276) <1 1 1> <0 0 1> 0.212 61.6
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.212 330.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.213 184.7
AlN (mp-661) <1 1 1> <1 0 0> 0.214 257.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.215 184.7
MgO (mp-1265) <1 1 0> <0 0 1> 0.227 102.6
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.238 225.8
Fe3O4 (mp-19306) <1 0 0> <1 0 1> 0.241 294.7
SiC (mp-11714) <0 0 1> <1 1 0> 0.242 318.4
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.249 294.7
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.258 254.7
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.271 318.4
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.281 147.1
C (mp-66) <1 0 0> <1 0 1> 0.285 168.4
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.289 127.4
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.293 164.2
Ge (mp-32) <1 0 0> <0 0 1> 0.300 369.4
BN (mp-984) <0 0 1> <0 0 1> 0.301 266.8
Au (mp-81) <1 1 1> <0 0 1> 0.306 266.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
410 139 139 0 0 0
139 410 139 0 0 0
139 139 395 0 0 0
0 0 0 88 0 0
0 0 0 0 88 0
0 0 0 0 0 135
Compliance Tensor Sij (10-12Pa-1)
3 -0.7 -0.8 0 0 0
-0.7 3 -0.8 0 0 0
-0.8 -0.8 3.1 0 0 0
0 0 0 11.3 0 0
0 0 0 0 11.3 0
0 0 0 0 0 7.4
Shear Modulus GV
116 GPa
Bulk Modulus KV
228 GPa
Shear Modulus GR
111 GPa
Bulk Modulus KR
228 GPa
Shear Modulus GVRH
113 GPa
Bulk Modulus KVRH
228 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca2Mg3Si (mp-1095343) 0.1559 0.119 3
Er2Al3Co (mp-567849) 0.2309 0.000 3
Mg2Cu3Si (mp-10746) 0.0791 0.000 3
Na2LiAu3 (mp-12815) 0.2078 0.000 3
Mn2Co3Ge (mp-22702) 0.1621 0.140 3
CaCd2 (mp-1078) 0.0887 0.010 2
CaZn2 (mp-13364) 0.1056 0.025 2
ErMn2 (mp-913259) 0.1164 0.041 2
MgAg2 (mp-1094121) 0.0882 0.110 2
YZn2 (mp-1095495) 0.0870 0.027 2
Co (mp-1072089) 0.3510 0.199 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: Nb_pv Co Si
Final Energy/Atom
-8.2784 eV
Corrected Energy
-99.3413 eV
-99.3413 eV = -99.3413 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53018
Submitted by
User remarks:
  • Cobalt niobium silicon (3/2/1)

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)