material

He
ID:

mp-23158
DOI:

10.17188/1199278

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.
Tags: Helium - gamma Helium - alpha High pressure experimental phase

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
0.000 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
17.653 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

Electronic Structure

Topological data for ICSD ID 43425 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations
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]
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:
Visualize with ELATE
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)
1602.8 -503.4 -503.4 0 0 0
-503.4 1602.8 -503.4 0 0 0
-503.4 -503.4 1602.8 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

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -0.011 18.029 0.048 10.433
pack_evans_james -0.011 18.030 0.005 4.779
vinet -0.011 18.019 0.047 8.305
tait -0.011 18.025 0.005 7.247
birch_euler -0.011 18.022 0.006 2.381
pourier_tarantola -0.011 17.972 0.001 6.827
birch_lagrange -0.011 17.822 0.003 15.451
murnaghan -0.011 18.038 0.005 4.218
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiIn2Pd (mp-20801) 0.0000 0.000 3
ZrAlNi2 (mp-3944) 0.0000 0.000 3
Li2GaPt (mp-3726) 0.0000 0.000 3
MnCu2Sb (mp-16320) 0.0000 0.238 3
DyInAg2 (mp-20898) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
VFeCoGe (mp-1063914) 0.0000 0.012 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
SmMg3 (mp-30779) 0.0000 0.000 2
Ni3Sb (mp-10260) 0.0000 0.045 2
LiZn (mp-1934) 0.0000 0.000 2
LaF3 (mp-13181) 0.0000 0.181 2
CeCd3 (mp-2863) 0.0000 0.000 2
Mg (mp-110) 0.0000 0.039 1
Pr (mp-63) 0.0000 0.132 1
Mo (mp-129) 0.0000 0.000 1
Pu (mp-107) 0.0000 0.620 1
Tb (mp-11446) 0.0000 0.141 1
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: 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
  • 44395
  • 43425
Submitted by
User remarks:
  • Helium - alpha
  • High pressure experimental phase

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)