material

BaI2

ID:

mp-23260

DOI:

10.17188/1199371


Tags: Barium iodide - I Barium iodide Barium iodide - HP

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
-1.799 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
4.90 g/cm3

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

Decomposes To
Stable
Band Gap
3.453 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
Pnma [62]
Hall
-P 2ac 2n
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 ↑ ↓

  • 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <1 1 0> 228.3
GaTe (mp-542812) <0 0 1> <1 0 1> 218.8
Al (mp-134) <1 0 0> <0 1 0> 293.8
Cu (mp-30) <1 0 0> <0 1 0> 117.5
GaAs (mp-2534) <1 1 1> <0 1 1> 229.4
MgO (mp-1265) <1 0 0> <0 1 0> 235.1
AlN (mp-661) <1 1 1> <1 1 0> 114.1
Ge (mp-32) <1 1 1> <0 1 1> 229.4
KCl (mp-23193) <1 0 0> <0 0 1> 244.5
ZnSe (mp-1190) <1 1 1> <0 1 1> 229.4
KTaO3 (mp-3614) <1 0 0> <0 1 0> 293.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 228.3
SiC (mp-11714) <1 0 1> <1 1 0> 228.3
Fe3O4 (mp-19306) <1 0 0> <0 1 0> 293.8
SiC (mp-7631) <1 0 0> <0 1 0> 235.1
NdGaO3 (mp-3196) <0 0 1> <0 1 1> 152.9
CdS (mp-672) <0 0 1> <1 1 0> 228.3
YAlO3 (mp-3792) <1 0 1> <0 0 1> 48.9
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 176.3
ZrO2 (mp-2858) <0 1 0> <0 1 1> 305.8
CdWO4 (mp-19387) <0 1 0> <0 0 1> 293.4
SiC (mp-8062) <1 1 1> <0 1 0> 235.1
SiC (mp-7631) <1 1 0> <0 0 1> 244.5
AlN (mp-661) <0 0 1> <0 0 1> 342.3
GaTe (mp-542812) <1 1 0> <0 0 1> 195.6
TiO2 (mp-390) <1 0 0> <0 1 0> 293.8
TeO2 (mp-2125) <1 1 0> <0 1 0> 293.8
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 195.6
TiO2 (mp-390) <0 0 1> <0 1 0> 58.8
Ga2O3 (mp-886) <1 0 0> <0 1 1> 305.8
YAlO3 (mp-3792) <0 0 1> <1 1 0> 114.1
BN (mp-984) <0 0 1> <0 1 0> 235.1
MgF2 (mp-1249) <1 0 0> <1 1 1> 248.3
Ni (mp-23) <1 1 0> <0 0 1> 293.4
YAlO3 (mp-3792) <1 0 0> <0 0 1> 244.5
KP(HO2)2 (mp-23959) <1 0 0> <1 1 0> 114.1
KCl (mp-23193) <1 1 0> <0 0 1> 293.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 342.3
CeO2 (mp-20194) <1 0 0> <0 1 0> 58.8
C (mp-48) <1 0 1> <0 0 1> 342.3
Si (mp-149) <1 0 0> <0 1 0> 58.8
TiO2 (mp-2657) <1 0 1> <0 1 1> 76.5
WS2 (mp-224) <1 0 0> <0 1 1> 229.4
TbScO3 (mp-31119) <0 1 0> <0 1 0> 176.3
PbS (mp-21276) <1 0 0> <0 1 0> 293.8
AlN (mp-661) <1 0 0> <0 1 0> 235.1
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 293.8
MgF2 (mp-1249) <1 1 1> <0 0 1> 244.5
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 293.4
ZnO (mp-2133) <1 1 0> <0 1 1> 152.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
28 11 13 0 0 0
11 26 10 0 0 0
13 10 20 0 0 0
0 0 0 4 0 0
0 0 0 0 11 0
0 0 0 0 0 4
Compliance Tensor Sij (10-12Pa-1)
52.4 -11.4 -26.8 0 0 0
-11.4 49.8 -16.8 0 0 0
-26.8 -16.8 73.8 0 0 0
0 0 0 262.1 0 0
0 0 0 0 94.9 0
0 0 0 0 0 255.4
Shear Modulus GV
6 GPa
Bulk Modulus KV
15 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
15 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
0.91
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: I Ba_sv
Final Energy/Atom
-3.4536 eV
Corrected Energy
-41.4437 eV
-41.4437 eV = -41.4437 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 15707
  • 79893
  • 24366

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)