material

YN

ID:

mp-998899

DOI:

10.17188/1317414


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
Non-magnetic
Formation Energy / Atom
-1.406 eV

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

Energy Above Hull / Atom
0.472 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
5.69 g/cm3

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

Decomposes To
YN
Band Gap
0.151 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
P6m2 [187]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
CdTe (mp-406) <1 1 1> <1 0 0> -0.248 226.8
TePb (mp-19717) <1 1 1> <1 0 0> -0.173 226.8
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> -0.127 216.5
MoS2 (mp-1434) <1 1 0> <1 0 0> -0.079 237.1
CaF2 (mp-2741) <1 1 0> <1 1 0> -0.071 214.3
GaP (mp-2490) <1 1 0> <1 1 0> -0.070 214.3
Te2Mo (mp-602) <1 0 0> <1 0 0> -0.017 216.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.001 68.7
GaSe (mp-1943) <1 0 1> <1 0 0> 0.002 206.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.002 68.7
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.002 144.3
C (mp-48) <0 0 1> <0 0 1> 0.003 68.7
InSb (mp-20012) <1 1 1> <0 0 1> 0.005 304.1
InP (mp-20351) <1 1 1> <1 0 1> 0.012 185.0
SiC (mp-11714) <1 1 0> <1 0 0> 0.013 216.5
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.013 247.4
GaP (mp-2490) <1 1 1> <0 0 1> 0.013 157.0
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.017 68.7
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.017 196.4
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.019 206.2
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.022 185.6
CdS (mp-672) <0 0 1> <1 0 1> 0.025 185.0
DyScO3 (mp-31120) <0 1 0> <1 1 1> 0.027 305.6
TiO2 (mp-390) <1 1 1> <1 0 1> 0.029 327.3
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.049 157.0
TbScO3 (mp-31119) <0 1 0> <1 1 1> 0.050 305.6
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.054 244.5
GaN (mp-804) <1 0 0> <1 0 0> 0.054 185.6
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.056 185.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.061 175.3
ZrO2 (mp-2858) <1 1 -1> <1 1 1> 0.077 183.4
TeO2 (mp-2125) <0 1 1> <1 0 1> 0.085 227.7
Si (mp-149) <1 1 1> <0 0 1> 0.090 157.0
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.093 237.1
Cu (mp-30) <1 1 1> <0 0 1> 0.099 68.7
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.099 157.0
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.103 285.7
GaN (mp-804) <0 0 1> <0 0 1> 0.105 117.7
TiO2 (mp-390) <1 0 0> <1 1 1> 0.106 224.1
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.109 185.0
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.111 127.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.115 71.4
PbS (mp-21276) <1 1 1> <1 0 1> 0.121 185.0
Te2Mo (mp-602) <1 1 1> <1 1 0> 0.130 285.7
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.147 165.0
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.160 88.3
TbScO3 (mp-31119) <1 0 1> <1 1 1> 0.162 224.1
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.165 156.5
LaAlO3 (mp-2920) <1 0 1> <1 0 1> 0.167 298.9
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.169 61.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
282 112 6 0 0 0
112 282 6 0 0 0
6 6 474 0 0 0
0 0 0 -23 -0 0
0 0 0 -0 -23 0
0 0 0 0 0 85
Compliance Tensor Sij (10-12Pa-1)
4.2 -1.7 0 0 0 0
-1.7 4.2 0 0 0 0
0 0 2.1 0 0 0
0 0 0 -43.4 0 0
0 0 0 0 -43.4 0
0 0 0 0 0 11.8
Shear Modulus GV
69 GPa
Bulk Modulus KV
143 GPa
Shear Modulus GR
-85 GPa
Bulk Modulus KR
142 GPa
Shear Modulus GVRH
-8 GPa
Bulk Modulus KVRH
142 GPa
Elastic Anisotropy
-9.02
Poisson's Ratio
0.53

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
105
U Values
--
Pseudopotentials
VASP PAW: Y_sv N
Final Energy/Atom
-8.6167 eV
Corrected Energy
-17.2334 eV
-17.2334 eV = -17.2334 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)