material

YN

ID:

mp-998899

DOI:

10.17188/1317414


Tags: High pressure experimental phase Yttrium nitride

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
-1.410 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
0.008 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

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiNbS2 (mp-7936) 0.5406 0.000 3
LiNbSe2 (mp-1025496) 0.5210 0.000 3
MnMoN2 (mp-9374) 0.6312 0.000 3
FeWN2 (mp-29076) 0.4987 0.000 3
LiRuO2 (mp-28254) 0.6556 0.102 3
MgO (mp-1009129) 0.0119 0.338 2
HfC (mp-1008832) 0.0478 0.764 2
PrN (mp-1009649) 0.0087 0.357 2
RuN (mp-1002217) 0.0291 0.725 2
RuC (mp-10030) 0.0207 0.649 2
Na (mp-999501) 0.6776 0.129 1
Bi (mp-567379) 0.6937 0.063 1
N2 (mp-1061298) 0.2353 0.000 1
Li (mp-604313) 0.5243 0.275 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: 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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ICSD IDs
  • 185567
Submitted by
User remarks:
  • High pressure experimental phase
  • Yttrium nitride

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)