material

Y2B3C2

ID:

mp-29896

DOI:

10.17188/1204326


Tags: Yttrium boron carbide (2/3/2)

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
-0.502 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
4.57 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
Cmmm [65]
Hall
-C 2 2
Point Group
mmm
Crystal System
orthorhombic

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]
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.005 111.6
YVO4 (mp-19133) <1 1 0> <0 1 0> 0.017 260.5
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.044 233.3
CdS (mp-672) <1 1 0> <0 1 0> 0.052 49.6
BN (mp-984) <0 0 1> <0 1 0> 0.063 136.4
BaF2 (mp-1029) <1 1 0> <0 1 0> 0.063 111.6
YAlO3 (mp-3792) <0 1 0> <0 1 0> 0.066 235.7
Cu (mp-30) <1 1 0> <0 1 0> 0.084 37.2
TiO2 (mp-390) <1 1 0> <0 1 0> 0.093 210.8
WS2 (mp-224) <1 1 0> <1 1 0> 0.110 155.1
ZnSe (mp-1190) <1 1 1> <0 1 0> 0.115 285.3
TiO2 (mp-390) <0 0 1> <0 0 1> 0.115 186.6
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.116 322.5
CdWO4 (mp-19387) <1 0 1> <0 1 0> 0.117 223.2
AlN (mp-661) <1 1 1> <0 1 0> 0.122 310.1
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.122 136.4
GaAs (mp-2534) <1 1 1> <0 1 0> 0.124 285.3
SiC (mp-8062) <1 1 1> <0 1 0> 0.128 334.9
YVO4 (mp-19133) <1 0 0> <0 1 0> 0.132 322.5
Ni (mp-23) <1 1 1> <0 1 0> 0.132 148.8
C (mp-48) <1 0 1> <0 1 0> 0.139 161.2
TeO2 (mp-2125) <1 0 0> <0 1 0> 0.145 285.3
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.146 161.2
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.148 136.4
BN (mp-984) <1 0 1> <0 1 0> 0.148 161.2
Bi2Te3 (mp-34202) <0 0 1> <0 1 1> 0.161 289.7
Ge (mp-32) <1 1 1> <0 1 0> 0.163 285.3
CdS (mp-672) <1 0 0> <0 1 0> 0.168 198.4
BN (mp-984) <1 0 0> <0 1 0> 0.169 210.8
ZnO (mp-2133) <0 0 1> <0 1 0> 0.177 198.4
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.180 200.7
MgO (mp-1265) <1 0 0> <0 1 0> 0.180 272.9
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.181 161.2
Mg (mp-153) <1 1 1> <0 1 0> 0.182 272.9
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.192 111.6
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.194 140.0
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.196 223.2
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.206 322.5
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.206 258.4
AlN (mp-661) <1 0 0> <1 1 1> 0.208 139.3
ZnO (mp-2133) <1 1 0> <0 1 0> 0.212 148.8
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.214 210.8
Ge (mp-32) <1 0 0> <0 1 0> 0.218 235.7
GaN (mp-804) <1 1 1> <0 1 0> 0.219 272.9
ZrO2 (mp-2858) <1 0 -1> <0 1 0> 0.222 248.1
Al (mp-134) <1 1 0> <0 1 0> 0.223 136.4
GaN (mp-804) <1 0 1> <0 1 0> 0.223 210.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.225 258.4
SiC (mp-11714) <1 0 0> <0 1 0> 0.226 223.2
GaP (mp-2490) <1 1 0> <1 1 0> 0.239 258.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
269 17 101 0 0 0
17 580 6 0 0 0
101 6 279 0 0 0
0 0 0 11 0 0
0 0 0 0 134 0
0 0 0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
4.3 -0.1 -1.6 0 0 0
-0.1 1.7 0 0 0 0
-1.6 0 4.1 0 0 0
0 0 0 88.2 0 0
0 0 0 0 7.5 0
0 0 0 0 0 52.4
Shear Modulus GV
100 GPa
Bulk Modulus KV
153 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
146 GPa
Shear Modulus GVRH
65 GPa
Bulk Modulus KVRH
149 GPa
Elastic Anisotropy
11.41
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: B C Y_sv
Final Energy/Atom
-7.8486 eV
Corrected Energy
-54.9400 eV
-54.9400 eV = -54.9400 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 90269

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)