material

ZrCo3B2

ID:

mp-10059

DOI:

10.17188/1185090


Tags: Cobalt zirconium boride (3/1/2)

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
-0.556 eV

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

Energy Above Hull / Atom
0.005 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
7.71 g/cm3

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

Decomposes To
ZrCo3B2
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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
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]
WS2 (mp-224) <0 0 1> <0 0 1> 0.000 61.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.000 61.7
NdGaO3 (mp-3196) <1 0 0> <1 1 1> 0.011 131.4
InP (mp-20351) <1 1 1> <0 0 1> 0.016 61.7
Mg (mp-153) <0 0 1> <0 0 1> 0.017 61.7
AlN (mp-661) <1 0 1> <1 1 0> 0.038 179.2
CdS (mp-672) <0 0 1> <0 0 1> 0.041 61.7
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.055 185.2
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.066 162.6
GaSe (mp-1943) <1 0 1> <1 0 0> 0.072 206.9
PbS (mp-21276) <1 1 0> <1 1 0> 0.077 51.2
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.081 310.4
ZnO (mp-2133) <1 1 1> <1 0 0> 0.088 251.2
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.098 128.0
Al (mp-134) <1 1 0> <1 0 0> 0.103 162.6
PbS (mp-21276) <1 1 1> <0 0 1> 0.110 61.7
SiC (mp-11714) <1 1 0> <1 0 0> 0.113 162.6
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.119 266.0
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.120 102.4
Te2W (mp-22693) <1 0 0> <1 0 0> 0.126 295.6
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.129 204.8
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.137 278.7
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.149 325.1
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.159 162.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.171 61.7
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.178 185.2
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 0 1> 0.179 152.0
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.180 295.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.180 162.6
NaCl (mp-22862) <1 1 0> <1 0 1> 0.187 278.7
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.192 226.3
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.197 295.6
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.197 133.0
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.207 266.0
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.215 206.9
KCl (mp-23193) <1 1 0> <1 0 1> 0.217 228.0
GaN (mp-804) <0 0 1> <0 0 1> 0.221 61.7
Au (mp-81) <1 1 0> <1 1 1> 0.223 98.5
CsI (mp-614603) <1 1 0> <1 1 1> 0.228 262.7
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.242 126.7
Te2W (mp-22693) <1 1 0> <1 0 0> 0.250 221.7
TiO2 (mp-390) <1 1 0> <1 0 0> 0.250 266.0
GaP (mp-2490) <1 0 0> <1 1 0> 0.251 332.8
Ag (mp-124) <1 1 0> <1 1 1> 0.254 98.5
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.271 162.6
BN (mp-984) <1 1 0> <0 0 1> 0.273 267.5
BN (mp-984) <1 0 1> <1 0 0> 0.283 162.6
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.283 325.1
GaP (mp-2490) <1 1 1> <1 0 0> 0.285 266.0
MoSe2 (mp-1634) <1 0 1> <1 1 1> 0.286 262.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
429 105 200 -0 -0 0
105 429 200 -0 -0 0
200 200 328 -0 -0 0
0 0 -0 151 0 0
0 -0 -0 0 151 0
0 0 0 0 0 162
Compliance Tensor Sij (10-12Pa-1)
3.3 0.2 -2.1 0 0 0
0.2 3.3 -2.1 0 0 0
-2.1 -2.1 5.7 0 0 0
0 0 0 6.6 0 0
0 0 0 0 6.6 0
0 0 0 0 0 6.2
Shear Modulus GV
138 GPa
Bulk Modulus KV
244 GPa
Shear Modulus GR
122 GPa
Bulk Modulus KR
244 GPa
Shear Modulus GVRH
130 GPa
Bulk Modulus KVRH
244 GPa
Elastic Anisotropy
0.67
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: B Co Zr_sv
Final Energy/Atom
-7.7616 eV
Corrected Energy
-46.5698 eV
-46.5698 eV = -46.5698 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44191

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)