material

H2

ID:

mp-24504

DOI:

10.17188/1200121

Warnings: [?]
  1. Volume change > 20.0%

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
0.000 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
0.12 g/cm3

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

Decomposes To
H2
Band Gap
9.362 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
AlN (mp-661) <0 0 1> <0 0 1> 0.000 110.3
SiC (mp-8062) <1 1 1> <0 0 1> 0.000 232.9
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.000 118.2
BN (mp-984) <0 0 1> <0 0 1> 0.000 49.0
C (mp-48) <0 0 1> <0 0 1> 0.000 36.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.000 196.1
Ni (mp-23) <1 1 1> <0 0 1> 0.000 85.8
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.000 159.3
C (mp-48) <1 0 1> <1 1 1> 0.000 159.9
Au (mp-81) <1 0 0> <1 0 1> 0.000 105.0
TeO2 (mp-2125) <0 1 0> <1 0 1> 0.000 273.1
CdS (mp-672) <1 0 0> <1 0 1> 0.000 231.1
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.000 118.2
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.000 134.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.000 85.8
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.000 105.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.000 88.6
GaP (mp-2490) <1 1 1> <0 0 1> 0.000 159.3
ZnO (mp-2133) <1 0 1> <1 0 0> 0.000 119.4
Ge (mp-32) <1 1 1> <0 0 1> 0.000 232.9
Al (mp-134) <1 1 1> <0 0 1> 0.000 85.8
TePb (mp-19717) <1 0 0> <1 1 1> 0.000 128.0
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.000 183.8
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.000 168.0
InAs (mp-20305) <1 1 0> <1 0 0> 0.000 324.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.000 196.1
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.000 324.1
Ag (mp-124) <1 0 0> <1 0 1> 0.000 105.0
ZrO2 (mp-2858) <1 1 1> <1 1 0> 0.000 206.8
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.000 63.0
GaN (mp-804) <1 0 0> <0 0 1> 0.000 134.8
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.000 196.1
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.000 63.0
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.000 98.1
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.000 183.8
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.001 49.0
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.001 85.8
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.001 206.8
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.001 183.8
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.001 118.2
GaAs (mp-2534) <1 1 1> <0 0 1> 0.001 232.9
CsI (mp-614603) <1 1 0> <1 1 0> 0.001 88.6
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.001 63.0
GaN (mp-804) <1 1 0> <1 0 0> 0.001 204.7
DyScO3 (mp-31120) <1 1 1> <1 0 1> 0.001 210.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.001 85.8
CdSe (mp-2691) <1 1 0> <1 0 0> 0.001 324.1
WS2 (mp-224) <1 1 1> <0 0 1> 0.001 232.9
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.001 63.0
TiO2 (mp-390) <1 0 1> <1 0 0> 0.001 119.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
1 0 0 0 0 0
0 1 0 0 0 0
0 0 1 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
2534.5 -903.2 -617.8 0 0 0
-903.2 2534.5 -617.8 0 0 0
-617.8 -617.8 1241.4 0 0 0
0 0 0 2052 0 0
0 0 0 0 2052 0
0 0 0 0 0 6875.2
Shear Modulus GV
0 GPa
Bulk Modulus KV
1 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
0 GPa
Shear Modulus GVRH
0 GPa
Bulk Modulus KVRH
1 GPa
Elastic Anisotropy
2.00
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: H
Final Energy/Atom
-3.3921 eV
Corrected Energy
-12.9589 eV
-12.9589 eV = -13.5684 eV (uncorrected energy) + 0.6095 eV (MP Gas Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • origin unknown

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)