material

H2C

ID:

mp-985782

DOI:

10.17188/1316749


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
-0.270 eV

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

Energy Above Hull / Atom
0.044 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
1.03 g/cm3

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

Decomposes To
H4C + C
Band Gap
6.475 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
Pnma [62]
Hall
-P 2ac 2n
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]
DyScO3 (mp-31120) <0 1 1> <1 1 0> -0.089 159.8
AlN (mp-661) <0 0 1> <1 1 0> -0.085 119.8
ZnO (mp-2133) <1 1 0> <1 1 0> -0.070 119.8
BaTiO3 (mp-5986) <1 1 0> <1 1 0> -0.062 119.8
NaCl (mp-22862) <1 0 0> <1 1 0> -0.048 159.8
CeO2 (mp-20194) <1 0 0> <1 1 0> -0.048 119.8
Si (mp-149) <1 0 0> <1 1 0> -0.048 119.8
Au (mp-81) <1 1 1> <0 1 0> -0.036 147.2
Ag (mp-124) <1 1 1> <0 1 0> -0.033 147.2
GaP (mp-2490) <1 0 0> <1 1 0> -0.033 119.8
GdScO3 (mp-5690) <1 0 1> <1 1 1> -0.031 167.6
MgF2 (mp-1249) <1 0 1> <1 1 0> -0.031 79.9
LiNbO3 (mp-3731) <1 1 0> <0 0 1> -0.031 265.8
CaF2 (mp-2741) <1 0 0> <1 1 0> -0.028 119.8
Cu (mp-30) <1 1 1> <0 1 0> -0.027 110.4
TbScO3 (mp-31119) <1 0 1> <1 1 1> -0.024 167.6
Mg (mp-153) <1 1 1> <1 1 0> -0.024 119.8
NdGaO3 (mp-3196) <0 1 1> <1 1 0> -0.019 159.8
DyScO3 (mp-31120) <1 0 1> <1 1 1> -0.019 167.6
LiNbO3 (mp-3731) <1 1 1> <0 0 1> -0.018 265.8
TbScO3 (mp-31119) <0 0 1> <1 1 0> -0.017 159.8
DyScO3 (mp-31120) <0 0 1> <1 1 0> -0.014 159.8
GaN (mp-804) <1 0 1> <0 0 1> -0.014 177.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> -0.013 164.5
LiGaO2 (mp-5854) <0 1 0> <0 0 1> -0.012 101.2
GdScO3 (mp-5690) <0 0 1> <1 1 0> -0.011 159.8
CaF2 (mp-2741) <1 1 1> <0 1 0> -0.010 312.8
NdGaO3 (mp-3196) <1 0 1> <1 1 0> -0.009 159.8
LiTaO3 (mp-3666) <1 1 1> <0 0 1> -0.006 265.8
SiC (mp-11714) <1 0 0> <1 0 1> -0.001 150.6
TiO2 (mp-390) <1 0 1> <0 1 0> -0.001 239.2
SiC (mp-7631) <1 0 0> <1 0 1> -0.001 225.8
TeO2 (mp-2125) <0 0 1> <1 1 0> -0.000 159.8
YVO4 (mp-19133) <1 1 1> <0 0 1> -0.000 253.1
WSe2 (mp-1821) <1 0 1> <1 0 1> -0.000 150.6
BN (mp-984) <1 0 0> <1 0 1> 0.000 37.6
Al (mp-134) <1 1 1> <1 0 0> 0.000 141.8
C (mp-48) <0 0 1> <0 0 1> 0.000 63.3
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.001 106.3
WS2 (mp-224) <1 0 0> <1 0 0> 0.001 319.0
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.001 141.8
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.001 106.3
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.001 70.9
ZnO (mp-2133) <0 0 1> <1 0 0> 0.001 141.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.001 141.8
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.001 141.8
LaF3 (mp-905) <1 0 0> <1 0 0> 0.001 106.3
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.001 177.2
C (mp-66) <1 1 0> <1 0 0> 0.001 35.4
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.001 283.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
1 2 -145 0 0 -0
2 5 148 -0 -0 -0
-145 148 749 -0 -0 -0
0 -0 -0 1 -0 -0
0 -0 -0 -0 1 -0
-0 -0 -0 -0 -0 2
Compliance Tensor Sij (10-12Pa-1)
78 99.8 -4.6 0 0 0
99.8 86.5 2.2 0 0 0
-4.6 2.2 0 0 0 0
0 0 0 1058.4 0 0
0 0 0 0 1270.7 0
0 0 0 0 0 588.1
Shear Modulus GV
51 GPa
Bulk Modulus KV
85 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
44 GPa
Elastic Anisotropy
176.99
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: H C
Final Energy/Atom
-5.5050 eV
Corrected Energy
-66.0594 eV
-66.0594 eV = -66.0594 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • MP user submission

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)