material

H4C
ID:

mp-1021328
DOI:

10.17188/1351495

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
NM
Formation Energy / Atom
-0.377 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
0.43 g/cm3

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

Decomposes To
Stable
Band Gap
7.638 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
I43m [217]
Hall
I 4 2 3
Point Group
43m
Crystal System
cubic

Electronic Structure

Band Structure and Density of States

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

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.000 139.9
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.000 171.4
CsI (mp-614603) <1 0 0> <1 0 0> 0.000 123.7
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.000 197.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.000 197.9
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.000 123.7
GaAs (mp-2534) <1 1 0> <1 1 0> 0.000 139.9
GaAs (mp-2534) <1 1 1> <1 1 1> 0.000 171.4
TePb (mp-19717) <1 1 1> <1 1 1> 0.000 299.9
Ni (mp-23) <1 0 0> <1 0 0> 0.000 24.7
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.000 222.6
Ni (mp-23) <1 1 0> <1 1 0> 0.000 35.0
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.000 123.7
Ge (mp-32) <1 1 0> <1 1 0> 0.000 139.9
BN (mp-984) <1 0 0> <1 0 0> 0.000 272.1
GaN (mp-804) <0 0 1> <1 1 1> 0.000 171.4
Ge (mp-32) <1 1 1> <1 1 1> 0.000 171.4
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.000 173.2
C (mp-48) <1 0 0> <1 0 0> 0.000 272.1
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.000 173.2
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.000 299.9
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.000 279.9
Ag (mp-124) <1 0 0> <1 0 0> 0.000 222.6
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.000 123.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.001 222.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.001 314.8
InSb (mp-20012) <1 0 0> <1 0 0> 0.001 222.6
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.001 279.9
LiGaO2 (mp-5854) <1 1 1> <1 1 0> 0.001 279.9
Al (mp-134) <1 1 0> <1 1 0> 0.001 70.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.001 70.0
BN (mp-984) <0 0 1> <1 1 1> 0.001 171.4
CdTe (mp-406) <1 0 0> <1 0 0> 0.001 222.6
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.001 279.9
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.001 321.6
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.001 279.9
ZnO (mp-2133) <0 0 1> <1 1 0> 0.001 139.9
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.001 98.9
C (mp-48) <0 0 1> <1 1 0> 0.001 104.9
AlN (mp-661) <1 0 0> <1 0 0> 0.001 123.7
Ni (mp-23) <1 1 1> <1 0 0> 0.001 173.2
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.001 139.9
Ag (mp-124) <1 1 1> <1 0 0> 0.001 148.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.001 197.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.001 123.7
Au (mp-81) <1 0 0> <1 0 0> 0.001 222.6
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.001 104.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.001 70.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.001 222.6
AlN (mp-661) <1 0 1> <1 0 0> 0.001 272.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
1 1 1 0 0 0
1 1 1 0 0 0
1 1 1 0 0 0
0 0 0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
3985.4 -1824.4 -1824.4 0 0 0
-1824.4 3985.4 -1824.4 0 0 0
-1824.4 -1824.4 3985.4 0 0 0
0 0 0 891.4 0 0
0 0 0 0 891.4 0
0 0 0 0 0 891.4
Shear Modulus GV
1 GPa
Bulk Modulus KV
1 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
0 GPa
Bulk Modulus KVRH
1 GPa
Elastic Anisotropy
13.33
Poisson's Ratio
0.30

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.00354 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00354 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00354
Piezoelectric Modulus ‖eij‖max
0.00354 C/m2
Crystallographic Direction vmax
-2.00000
1.00000
2.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
1.65 0.00 0.00
0.00 1.65 0.00
0.00 0.00 1.65
Dielectric Tensor εij (total)
1.66 0.00 0.00
0.00 1.66 0.00
0.00 0.00 1.66
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
1.65
Polycrystalline dielectric constant εpoly
(total)
1.66
Refractive Index n
1.28
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
H4BrN (mp-23675) 0.5096 0.000 3
H4BrN (mp-36248) 0.5074 0.011 3
H4IN (mp-643062) 0.4265 0.000 3
CCl3F (mp-23071) 0.5305 0.012 3
BNF8 (mp-4674) 0.5397 0.000 3
BP(IBr)3 (mp-567433) 0.5387 0.000 4
SiC(ClF)3 (mp-554491) 0.6253 0.311 4
KBCF6 (mp-559721) 0.6645 0.200 4
H4NClO4 (mp-698084) 0.6753 0.350 4
CsB(CF4)2 (mp-505375) 0.6777 0.288 4
SiI4 (mp-635441) 0.2857 0.000 2
TiCl4 (mp-30092) 0.2872 0.000 2
SiH4 (mp-23739) 0.2877 0.005 2
SiBr4 (mp-574086) 0.2858 0.000 2
CF4 (mp-1167) 0.2466 0.000 2
H24C8S(NO2)2 (mp-707249) 0.5775 0.143 5
H10C3NClO4 (mp-554570) 0.7210 0.586 5
H12C4NClO4 (mp-24767) 0.5597 0.554 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
-4.8143 eV
Corrected Energy
-24.0715 eV
-24.0715 eV = -24.0715 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)