material

Y2H2C

ID:

mp-644278

DOI:

10.17188/1280423


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
-0.594 eV

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

Energy Above Hull / Atom
0.013 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
4.53 g/cm3

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

Decomposes To
Y2C + Y4C5 + YH2
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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
GaSe (mp-1943) <0 0 1> <0 0 1> 0.003 151.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.003 186.8
Mg (mp-153) <0 0 1> <0 0 1> 0.003 35.0
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.004 153.2
PbS (mp-21276) <1 1 0> <1 1 0> 0.008 153.2
WS2 (mp-224) <1 1 1> <0 0 1> 0.010 315.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.013 76.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.022 151.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.025 35.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.026 35.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.030 114.9
Ni (mp-23) <1 0 0> <1 1 1> 0.031 160.2
Mg (mp-153) <1 0 1> <0 0 1> 0.032 151.8
Te2W (mp-22693) <1 0 1> <1 1 1> 0.038 200.3
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.039 44.2
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.046 153.2
Te2W (mp-22693) <1 1 0> <1 0 1> 0.046 225.1
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.047 120.2
WS2 (mp-224) <1 1 0> <0 0 1> 0.047 315.3
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.051 175.1
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.052 46.7
TePb (mp-19717) <1 1 1> <0 0 1> 0.054 221.8
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.054 300.1
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.064 225.1
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.066 105.1
BN (mp-984) <0 0 1> <0 0 1> 0.074 105.1
NaCl (mp-22862) <1 1 1> <0 0 1> 0.075 221.8
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.080 315.3
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.083 175.1
NaCl (mp-22862) <1 0 0> <1 1 1> 0.084 160.2
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.092 221.8
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.094 175.1
InP (mp-20351) <1 1 1> <0 0 1> 0.095 186.8
CdS (mp-672) <1 1 0> <1 0 0> 0.100 353.9
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.104 175.1
WS2 (mp-224) <1 0 0> <1 1 0> 0.105 268.2
MoS2 (mp-1434) <1 0 0> <1 1 0> 0.117 268.2
C (mp-48) <1 0 1> <1 0 0> 0.118 177.0
CdS (mp-672) <0 0 1> <0 0 1> 0.135 46.7
C (mp-48) <0 0 1> <0 0 1> 0.139 46.7
LaF3 (mp-905) <1 1 0> <0 0 1> 0.148 93.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.152 151.8
CdS (mp-672) <1 1 1> <1 0 0> 0.152 265.4
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.155 186.8
Y3Fe5O12 (mp-19648) <1 0 0> <1 1 1> 0.157 160.2
InP (mp-20351) <1 1 0> <1 1 0> 0.157 153.2
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.161 175.1
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.162 221.2
GaSe (mp-1943) <1 0 0> <1 1 1> 0.171 200.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.171 140.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
199 52 48 2 0 0
52 199 48 -2 0 0
48 48 165 0 0 0
2 -2 0 60 0 0
0 0 0 0 60 2
0 0 0 0 2 74
Compliance Tensor Sij (10-12Pa-1)
5.6 -1.2 -1.3 -0.2 0 0
-1.2 5.6 -1.3 0.2 0 0
-1.3 -1.3 6.8 0 0 0
-0.2 0.2 0 16.8 0 0
0 0 0 0 16.8 -0.4
0 0 0 0 -0.4 13.6
Shear Modulus GV
66 GPa
Bulk Modulus KV
95 GPa
Shear Modulus GR
66 GPa
Bulk Modulus KR
95 GPa
Shear Modulus GVRH
66 GPa
Bulk Modulus KVRH
95 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2CeP2 (mp-9912) 0.3345 0.000 3
Li2CeN2 (mp-8181) 0.3438 0.000 3
Li2ZrN2 (mp-3216) 0.2227 0.000 3
Li2SnN2 (mp-1029385) 0.2616 0.000 3
Cd(CuSe)2 (mp-1096867) 0.2375 0.119 3
Li6Mn(FeO3)2 (mp-764386) 0.6459 0.038 4
LiFeCuS2 (mp-755288) 0.6416 0.120 4
Mg3As2 (mp-7891) 0.6413 0.019 2
Bi2O3 (mp-1017552) 0.7273 0.070 2
Mg3Bi2 (mp-569018) 0.3995 0.000 2
Mg3Sb2 (mp-2646) 0.4440 0.000 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 H C
Final Energy/Atom
-6.3192 eV
Corrected Energy
-31.5962 eV
-31.5962 eV = -31.5962 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)