material

Y4C5

ID:

mp-9459

DOI:

10.17188/1313237


Tags: Yttrium carbide (4/5)

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
-0.323 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
4.73 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
Pbam [55]
Hall
-P 2 2ab
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.004 219.0
ZnO (mp-2133) <1 0 1> <1 0 0> 0.028 79.2
C (mp-48) <1 1 0> <0 0 1> 0.042 267.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.045 267.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.045 267.7
TePb (mp-19717) <1 1 0> <0 0 1> 0.066 121.7
AlN (mp-661) <1 0 1> <0 0 1> 0.066 194.7
GaSe (mp-1943) <1 1 1> <1 0 0> 0.074 237.7
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.082 309.3
Mg (mp-153) <1 0 1> <0 0 1> 0.083 170.3
BN (mp-984) <1 1 0> <0 0 1> 0.089 267.7
YAlO3 (mp-3792) <1 1 1> <1 1 1> 0.093 187.9
GaSe (mp-1943) <1 0 1> <1 1 0> 0.107 272.2
TiO2 (mp-390) <0 0 1> <0 0 1> 0.109 316.3
KCl (mp-23193) <1 1 0> <0 0 1> 0.114 292.0
CdS (mp-672) <1 1 0> <0 1 0> 0.119 353.5
CdS (mp-672) <0 0 1> <0 1 1> 0.119 201.8
GaTe (mp-542812) <1 0 0> <0 0 1> 0.121 267.7
ZnO (mp-2133) <0 0 1> <0 1 1> 0.128 252.2
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.129 170.3
PbS (mp-21276) <1 1 0> <0 1 0> 0.130 309.3
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.130 219.0
AlN (mp-661) <1 0 0> <0 0 1> 0.140 219.0
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.142 267.7
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.145 219.0
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.146 170.3
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.155 194.7
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.157 79.2
BN (mp-984) <1 1 1> <0 0 1> 0.161 267.7
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.163 121.7
CdS (mp-672) <1 1 1> <0 1 0> 0.167 265.1
Ni (mp-23) <1 0 0> <0 1 0> 0.170 309.3
GaN (mp-804) <1 1 1> <0 0 1> 0.171 340.7
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.172 267.7
Ag (mp-124) <1 1 0> <1 0 0> 0.173 317.0
C (mp-48) <1 1 1> <0 0 1> 0.184 267.7
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.198 82.9
TeO2 (mp-2125) <0 1 1> <0 1 1> 0.200 151.3
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.201 292.0
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.203 267.7
GaN (mp-804) <1 1 0> <0 0 1> 0.204 316.3
C (mp-48) <1 0 1> <0 1 0> 0.217 176.7
Cu (mp-30) <1 1 1> <0 0 1> 0.222 340.7
GaSe (mp-1943) <1 1 0> <1 0 0> 0.223 237.7
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.223 194.7
BN (mp-984) <0 0 1> <0 0 1> 0.229 219.0
GaN (mp-804) <1 0 1> <1 1 0> 0.235 272.2
GaSe (mp-1943) <1 0 0> <1 1 0> 0.236 272.2
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.244 219.0
Bi2Se3 (mp-541837) <0 0 1> <0 1 1> 0.250 201.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
175 56 60 0 0 0
56 251 39 0 0 0
60 39 179 0 0 0
0 0 0 55 0 0
0 0 0 0 42 0
0 0 0 0 0 30
Compliance Tensor Sij (10-12Pa-1)
6.8 -1.2 -2 0 0 0
-1.2 4.3 -0.5 0 0 0
-2 -0.5 6.4 0 0 0
0 0 0 18.3 0 0
0 0 0 0 23.9 0
0 0 0 0 0 33.4
Shear Modulus GV
55 GPa
Bulk Modulus KV
102 GPa
Shear Modulus GR
48 GPa
Bulk Modulus KR
100 GPa
Shear Modulus GVRH
52 GPa
Bulk Modulus KVRH
101 GPa
Elastic Anisotropy
0.76
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: C Y_sv
Final Energy/Atom
-8.3229 eV
Corrected Energy
-149.8131 eV
-149.8131 eV = -149.8131 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 84869

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)