material

He

ID:

mp-23158

DOI:

10.17188/1199278

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in b lattice parameter during relaxation.
  3. Large change in c lattice parameter during relaxation.
  4. Large change in volume during relaxation.
  5. High pressure experimental phase.

Tags: Helium - gamma Helium - alpha

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
0.42 g/cm3

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

Decomposes To
Stable
Band Gap
17.648 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
Im3m [229]
Hall
-I 4 2 3
Point Group
m3m
Crystal System
cubic

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%)

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]
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.000 79.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.000 179.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.000 129.9
Si (mp-149) <1 1 0> <1 1 0> 0.000 42.4
Si (mp-149) <1 1 1> <1 1 1> 0.000 51.9
NaCl (mp-22862) <1 1 1> <1 1 1> 0.000 224.9
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.000 42.4
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.000 51.9
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.000 139.9
Te2W (mp-22693) <1 0 1> <1 0 0> 0.000 99.9
Au (mp-81) <1 1 1> <1 1 1> 0.000 121.1
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.000 289.7
ZnO (mp-2133) <0 0 1> <1 1 1> 0.000 121.1
LaF3 (mp-905) <1 1 0> <1 0 0> 0.000 279.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.000 89.9
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.000 119.9
Mg (mp-153) <1 0 0> <1 0 0> 0.000 49.9
Mg (mp-153) <0 0 1> <1 0 0> 0.000 69.9
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.000 99.9
Ni (mp-23) <1 1 0> <1 1 0> 0.000 155.4
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.000 249.7
AlN (mp-661) <1 1 0> <1 0 0> 0.000 189.8
ZnO (mp-2133) <1 0 1> <1 1 0> 0.000 98.9
Bi2Te3 (mp-34202) <1 0 0> <1 1 1> 0.000 138.4
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.000 226.0
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.000 17.3
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.000 69.2
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.000 127.1
WS2 (mp-224) <1 0 0> <1 0 0> 0.000 89.9
C (mp-48) <0 0 1> <1 1 1> 0.000 69.2
Ag (mp-124) <1 1 1> <1 1 1> 0.000 121.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.000 42.4
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.000 69.9
WS2 (mp-224) <0 0 1> <1 0 0> 0.000 69.9
MgO (mp-1265) <1 1 0> <1 1 0> 0.000 155.4
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.000 149.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.000 129.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.000 40.0
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.000 127.1
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.000 127.1
GaP (mp-2490) <1 1 0> <1 1 0> 0.000 42.4
GaP (mp-2490) <1 1 1> <1 1 1> 0.001 51.9
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.001 56.5
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.001 159.8
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.001 69.2
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.001 309.7
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.001 226.0
Ni (mp-23) <1 0 0> <1 0 0> 0.001 49.9
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.001 276.8
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.001 276.8
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 1 0 0
0 0 0 0 1 0
0 0 0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
1601.9 -503 -503 0 0 0
-503 1601.9 -503 0 0 0
-503 -503 1601.9 0 0 0
0 0 0 1691.9 0 0
0 0 0 0 1691.9 0
0 0 0 0 0 1691.9
Shear Modulus GV
0 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
1.07
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
44
U Values
--
Pseudopotentials
VASP PAW: He
Final Energy/Atom
-0.0255 eV
Corrected Energy
-0.0255 eV
-0.0255 eV = -0.0255 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 43425
  • 44395

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)