material

BeI2

ID:

mp-570886

DOI:

10.17188/1275986

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: High pressure experimental phase Beryllium iodide - alpha

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
-0.578 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
3.59 g/cm3

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

Decomposes To
Stable
Band Gap
4.068 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
Ibam [72]
Hall
-I 2 2c
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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
GaTe (mp-542812) <0 0 1> <1 1 0> 217.9
GaN (mp-804) <1 1 0> <0 0 1> 319.7
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 177.4
C (mp-48) <1 0 1> <0 1 0> 299.1
LiF (mp-1138) <1 0 0> <0 1 0> 149.6
GaN (mp-804) <1 0 1> <1 0 1> 266.1
TeO2 (mp-2125) <1 1 0> <0 1 0> 299.1
Mg (mp-153) <1 1 1> <0 1 0> 149.6
SiO2 (mp-6930) <1 0 1> <0 0 1> 319.7
WS2 (mp-224) <0 0 1> <0 0 1> 279.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 279.8
LiGaO2 (mp-5854) <1 0 1> <0 1 0> 224.4
GaP (mp-2490) <1 0 0> <0 1 0> 149.6
Si (mp-149) <1 0 0> <0 1 0> 149.6
Al2O3 (mp-1143) <1 0 0> <1 0 0> 316.8
ZnO (mp-2133) <1 0 1> <1 0 0> 79.2
CeO2 (mp-20194) <1 0 0> <0 1 0> 149.6
C (mp-48) <0 0 1> <0 0 1> 279.8
Ge (mp-32) <1 0 0> <0 1 0> 299.1
AlN (mp-661) <1 0 0> <1 0 1> 266.1
Te2Mo (mp-602) <1 1 0> <0 0 1> 279.8
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 316.8
Mg (mp-153) <0 0 1> <0 0 1> 279.8
Ga2O3 (mp-886) <1 0 1> <0 0 1> 279.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 199.8
MoS2 (mp-1434) <1 0 1> <0 0 1> 279.8
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 199.8
Mg (mp-153) <1 1 0> <0 0 1> 319.7
Ga2O3 (mp-886) <1 0 0> <0 0 1> 159.9
CaF2 (mp-2741) <1 0 0> <0 1 0> 149.6
GaN (mp-804) <1 1 1> <0 1 0> 149.6
YVO4 (mp-19133) <1 0 0> <1 0 0> 237.6
YVO4 (mp-19133) <1 1 0> <0 0 1> 199.8
WSe2 (mp-1821) <1 0 1> <0 0 1> 199.8
C (mp-48) <1 1 0> <0 0 1> 199.8
GaAs (mp-2534) <1 0 0> <0 1 0> 299.1
GaSe (mp-1943) <0 0 1> <0 0 1> 199.8
BN (mp-984) <0 0 1> <0 0 1> 279.8
SiC (mp-11714) <1 0 0> <0 1 1> 254.4
SiC (mp-7631) <1 0 0> <0 0 1> 279.8
TiO2 (mp-2657) <1 1 0> <1 0 0> 79.2
SiC (mp-11714) <0 0 1> <0 0 1> 199.8
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 279.8
GaN (mp-804) <0 0 1> <0 0 1> 359.7
SiC (mp-7631) <0 0 1> <0 0 1> 199.8
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 74.8
GaSe (mp-1943) <1 1 1> <1 0 0> 237.6
Ga2O3 (mp-886) <0 1 0> <1 1 0> 217.9
MgF2 (mp-1249) <1 0 0> <0 0 1> 199.8
SiC (mp-8062) <1 0 0> <1 1 1> 116.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
2 -0 1 0 0 -0
-0 2 2 0 0 -0
1 2 25 0 0 0
0 0 0 1 0 0
0 0 0 0 0 0
-0 -0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
508.8 108.9 -21.7 0 0 0
108.9 629.8 -58.3 0 0 0
-21.7 -58.3 46.1 0 0 0
0 0 0 1527.8 0 0
0 0 0 0 3319.7 0
0 0 0 0 0 3030.7
Shear Modulus GV
2 GPa
Bulk Modulus KV
4 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
1 GPa
Bulk Modulus KVRH
2 GPa
Elastic Anisotropy
17.50
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AlPS4 (mp-27462) 0.4885 0.005 3
BPS4 (mp-27724) 0.4849 0.000 3
CsFeS2 (mp-505632) 0.6501 0.000 3
AlPS4 (mp-1071955) 0.4846 0.000 3
RbFeS2 (mp-1078517) 0.7336 0.005 3
BeCl2 (mp-23267) 0.1943 0.000 2
BeBr2 (mp-30139) 0.1124 0.000 2
SiSe2 (mp-22142) 0.5793 0.004 2
SiS2 (mp-1602) 0.2819 0.000 2
SiSe2 (mp-568264) 0.2509 0.000 2
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: Be_sv I
Final Energy/Atom
-2.8382 eV
Corrected Energy
-17.0291 eV
-17.0291 eV = -17.0291 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 92585
Submitted by
User remarks:
  • High pressure experimental phase
  • Beryllium iodide - alpha

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)