material

Y6CoBi2

ID:

mp-30921

DOI:

10.17188/1205264


Tags: Yttrium cobalt bismuth (6/1/2)

Material Details

Final Magnetic Moment
1.422 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-0.480 eV

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

Energy Above Hull / Atom
0.018 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
6.63 g/cm3

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

Decomposes To
Y5Bi3 + Y12Co5Bi + Y
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
P62m [189]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 240169 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%)

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]
YVO4 (mp-19133) <1 0 0> <0 0 1> -0.006 184.3
Mg (mp-153) <0 0 1> <0 0 1> 0.000 61.4
InP (mp-20351) <1 1 1> <0 0 1> 0.000 61.4
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.006 184.3
C (mp-66) <1 1 0> <1 1 0> 0.006 180.2
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.008 277.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.014 61.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.014 61.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.019 300.3
GaTe (mp-542812) <0 0 1> <1 1 0> 0.049 300.3
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.049 307.1
GaN (mp-804) <1 1 1> <1 0 0> 0.052 277.4
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.064 173.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.078 184.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.079 184.3
GaSe (mp-1943) <0 0 1> <1 1 0> 0.084 240.2
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.091 282.1
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.096 277.4
Ag (mp-124) <1 0 0> <1 0 0> 0.106 34.7
AlN (mp-661) <0 0 1> <1 0 0> 0.109 277.4
C (mp-66) <1 0 0> <1 1 1> 0.112 257.7
Au (mp-81) <1 0 0> <1 0 0> 0.118 34.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.119 312.0
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.122 300.3
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.127 277.4
WS2 (mp-224) <1 1 1> <1 1 0> 0.131 240.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.132 277.4
GaN (mp-804) <0 0 1> <1 1 0> 0.132 240.2
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.133 257.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.135 312.0
Mg (mp-153) <1 0 1> <1 0 1> 0.139 282.1
Te2W (mp-22693) <0 0 1> <1 1 0> 0.146 240.2
BN (mp-984) <1 1 1> <1 1 0> 0.146 240.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.153 312.0
GdScO3 (mp-5690) <0 0 1> <1 1 1> 0.156 257.7
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.159 312.0
PbS (mp-21276) <1 1 1> <0 0 1> 0.159 61.4
SiC (mp-7631) <0 0 1> <1 0 0> 0.161 277.4
LaF3 (mp-905) <0 0 1> <1 1 0> 0.163 180.2
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.166 312.0
SiC (mp-11714) <0 0 1> <1 0 0> 0.169 277.4
AlN (mp-661) <1 1 0> <1 0 0> 0.173 242.7
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.177 173.4
C (mp-48) <1 1 1> <1 1 0> 0.179 240.2
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.179 277.4
Ag (mp-124) <1 1 0> <1 1 0> 0.186 120.1
C (mp-66) <1 1 1> <1 0 0> 0.193 312.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.199 312.0
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.202 312.0
C (mp-48) <0 0 1> <1 0 1> 0.202 211.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
78 59 38 0 0 0
59 78 38 0 0 0
38 38 88 0 0 0
0 0 0 39 0 0
0 0 0 0 39 0
0 0 0 0 0 9
Compliance Tensor Sij (10-12Pa-1)
31.3 -21.6 -4.1 0 0 0
-21.6 31.3 -4.1 0 0 0
-4.1 -4.1 14.9 0 0 0
0 0 0 25.6 0 0
0 0 0 0 25.6 0
0 0 0 0 0 105.7
Shear Modulus GV
25 GPa
Bulk Modulus KV
57 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
57 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
57 GPa
Elastic Anisotropy
2.44
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ho6Bi2Rh (mp-975589) 0.1127 0.011 3
Tm6CoBi2 (mp-569871) 0.0892 0.000 3
Tb6FeBi2 (mp-22972) 0.1220 0.016 3
Ho6CoBi2 (mp-30922) 0.0549 0.029 3
Ti6Ge2B (mp-1080829) 0.0872 0.000 3
Tb3Mn3Ga2Si (mp-22582) 0.6332 0.341 4
Lu3Mn3Ga2Si (mp-568631) 0.6714 0.072 4
Tm3Mn3Ga2Si (mp-570450) 0.6285 0.090 4
Er3Mn3Ga2Si (mp-570867) 0.6777 0.290 4
Dy3Mn3Ga2Si (mp-21038) 0.6330 0.322 4
USe2 (mp-8591) 0.6637 0.032 2
US2 (mp-669500) 0.6504 0.000 2
Ti2P (mp-30218) 0.5992 0.000 2
K2Re (mp-1080778) 0.5726 1.993 2
K2Tc (mp-1084834) 0.5279 1.575 2
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: Y_sv Co Bi
Final Energy/Atom
-6.4446 eV
Corrected Energy
-58.0014 eV
-58.0014 eV = -58.0014 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 240169
Submitted by
User remarks:
  • Yttrium cobalt bismuth (6/1/2)

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)