material

H2C

ID:

mp-985782

DOI:

10.17188/1316749


Material Details

Final Magnetic Moment
-0.001 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 ↑ ↓

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BH4N (mp-27341) 0.4707 0.007 3
C(ClF)2 (mp-22966) 0.3376 0.016 3
S(ClO)2 (mp-28405) 0.4535 0.000 3
Cr(ClO)2 (mp-1079620) 0.2946 0.152 3
VOF3 (mp-764269) 0.4920 0.025 3
BH8CN (mp-567989) 0.4731 0.109 4
PCl2OF (mp-557522) 0.3765 0.000 4
H8C2IN (mp-644101) 0.5926 0.073 4
SnH8(CI)4 (mp-698357) 0.6009 0.342 4
PHOF2 (mp-698060) 0.5795 0.010 4
H34C19 (mp-866659) 0.5661 0.059 2
H34C19 (mp-30168) 0.5530 0.056 2
SiBr2 (mp-504902) 0.5902 0.039 2
SiCl2 (mp-29174) 0.4614 0.059 2
SiI2 (mp-541053) 0.6080 0.026 2
HgH10C3Br3N (mp-571511) 0.6931 0.069 5
HgH10C3I3N (mp-569533) 0.6606 0.064 5
LiAlH16(CN)4 (mp-698470) 0.5608 0.117 5
HgH24C8(I2N)2 (mp-605659) 0.6936 0.115 5
H10C3NClO4 (mp-560498) 0.6808 0.586 5
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: 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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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)