material

CsMgI3

ID:

mp-29751

DOI:

10.17188/1204218


Tags: Cesium magnesium iodide

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
-1.285 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
4.13 g/cm3

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

Decomposes To
Stable
Band Gap
3.316 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
We have not yet calculated a detailed bandstructure for this material
  • 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]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 182.3
GaAs (mp-2534) <1 0 0> <0 0 1> 303.9
GaAs (mp-2534) <1 1 0> <1 0 0> 238.6
GaAs (mp-2534) <1 1 1> <0 0 1> 60.8
GaN (mp-804) <0 0 1> <0 0 1> 243.1
GaN (mp-804) <1 0 0> <1 0 1> 85.2
SiO2 (mp-6930) <1 1 1> <0 0 1> 303.9
KCl (mp-23193) <1 0 0> <1 1 0> 206.6
DyScO3 (mp-31120) <0 1 0> <1 0 0> 298.3
Au (mp-81) <1 1 0> <1 0 0> 298.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 206.6
CdS (mp-672) <0 0 1> <0 0 1> 60.8
CdS (mp-672) <1 0 1> <1 0 1> 255.5
CdS (mp-672) <1 1 0> <1 0 0> 238.6
CdS (mp-672) <1 1 1> <1 1 0> 103.3
WS2 (mp-224) <1 1 0> <1 0 0> 238.6
WS2 (mp-224) <1 1 1> <0 0 1> 243.1
C (mp-48) <1 1 1> <1 0 0> 238.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 182.3
LiF (mp-1138) <1 0 0> <0 0 1> 303.9
Te2W (mp-22693) <0 0 1> <1 0 0> 179.0
ZrO2 (mp-2858) <1 0 1> <1 0 0> 179.0
YVO4 (mp-19133) <0 0 1> <1 1 0> 103.3
YVO4 (mp-19133) <1 0 0> <1 0 0> 179.0
YVO4 (mp-19133) <1 0 1> <1 1 0> 206.6
YVO4 (mp-19133) <1 1 0> <1 0 1> 255.5
Ag (mp-124) <1 1 0> <1 0 0> 298.3
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 182.3
GaSe (mp-1943) <0 0 1> <0 0 1> 243.1
BN (mp-984) <1 0 0> <1 0 1> 255.5
YAlO3 (mp-3792) <0 1 0> <0 0 1> 303.9
YAlO3 (mp-3792) <1 0 0> <0 0 1> 303.9
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 59.7
Bi2Se3 (mp-541837) <1 0 0> <1 0 1> 255.5
SiC (mp-8062) <1 1 1> <0 0 1> 243.1
Al (mp-134) <1 1 0> <1 1 0> 206.6
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 303.9
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 298.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 179.0
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 182.3
MgF2 (mp-1249) <1 0 1> <1 0 0> 238.6
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 298.3
MgO (mp-1265) <1 0 0> <1 0 0> 179.0
MgO (mp-1265) <1 1 0> <1 0 1> 255.5
TiO2 (mp-2657) <1 0 0> <1 1 0> 206.6
TiO2 (mp-2657) <1 0 1> <1 0 0> 238.6
Cu (mp-30) <1 1 0> <1 0 0> 298.3
GaTe (mp-542812) <0 0 1> <1 0 0> 298.3
C (mp-66) <1 0 0> <1 1 0> 103.3
C (mp-66) <1 1 0> <1 0 0> 179.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
17 6 1 -0 0 0
6 17 1 0 0 0
1 1 24 -0 0 0
-0 0 -0 -0 -0 0
-0 0 0 -0 -0 0
0 0 0 0 -0 5
Compliance Tensor Sij (10-12Pa-1)
69.5 -25.4 -2.7 0 0 0
-25.4 69.5 -2.7 0 0 0
-2.7 -2.7 42.1 0 0 0
0 0 0 -50892.1 0 0
0 0 0 0 -50892.1 0
0 0 0 0 0 190
Shear Modulus GV
4 GPa
Bulk Modulus KV
8 GPa
Shear Modulus GR
-0 GPa
Bulk Modulus KR
8 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
8 GPa
Elastic Anisotropy
-436.75
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: Cs_sv Mg_pv I
Final Energy/Atom
-2.6866 eV
Corrected Energy
-26.8664 eV
-26.8664 eV = -26.8664 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
4.10 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
4.17 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
5.91 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
5.98 eV
derivative discontinuity
functional
GLLB-SC
1.81 eV

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ICSD IDs
  • 87262

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)