material

CsMgCl3

ID:

mp-23004

DOI:

10.17188/1199157


Tags: High pressure experimental phase Cesium magnesium chloride

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
Non-magnetic
Formation Energy / Atom
-2.317 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
2.93 g/cm3

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

Decomposes To
Stable
Band Gap
5.126 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

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.000 142.8
C (mp-48) <0 0 1> <0 0 1> 0.001 47.6
GaN (mp-804) <0 0 1> <0 0 1> 0.002 142.8
LaF3 (mp-905) <1 1 0> <1 0 0> 0.002 93.0
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.002 278.9
LaF3 (mp-905) <1 0 1> <1 1 1> 0.004 280.6
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.004 133.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.008 278.9
Ni (mp-23) <1 1 1> <0 0 1> 0.008 190.4
AlN (mp-661) <0 0 1> <0 0 1> 0.009 333.2
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.009 199.6
C (mp-48) <1 0 0> <1 0 0> 0.009 232.4
ZnO (mp-2133) <1 0 1> <1 0 0> 0.009 139.4
MgO (mp-1265) <1 1 0> <1 0 0> 0.009 232.4
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.010 278.9
SiC (mp-11714) <1 1 0> <1 0 0> 0.015 325.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.016 333.2
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.016 332.6
DyScO3 (mp-31120) <1 1 1> <1 1 1> 0.019 280.6
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.022 325.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.022 333.2
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.024 325.3
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.024 325.3
PbSe (mp-2201) <1 0 0> <1 0 0> 0.030 232.4
TbScO3 (mp-31119) <1 1 1> <1 1 1> 0.032 280.6
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.034 232.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.034 232.4
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.038 46.5
PbS (mp-21276) <1 1 1> <0 0 1> 0.038 190.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.039 232.4
ZnO (mp-2133) <1 0 0> <1 0 1> 0.050 332.6
Te2W (mp-22693) <0 0 1> <1 1 0> 0.055 241.5
Fe2O3 (mp-24972) <1 0 0> <1 1 1> 0.056 280.6
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.056 142.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.057 325.3
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.060 325.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.064 232.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.071 333.2
Ni (mp-23) <1 0 0> <1 1 0> 0.073 161.0
CdS (mp-672) <0 0 1> <1 0 1> 0.079 199.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.079 232.4
GdScO3 (mp-5690) <1 1 1> <1 1 1> 0.080 280.6
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.086 190.4
InAs (mp-20305) <1 0 0> <1 0 0> 0.086 232.4
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.089 232.4
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.089 199.6
NdGaO3 (mp-3196) <1 1 1> <1 1 1> 0.090 280.6
Ni (mp-23) <1 1 0> <1 0 1> 0.090 266.1
SiC (mp-7631) <0 0 1> <1 0 0> 0.092 232.4
Mg (mp-153) <1 1 1> <1 0 1> 0.093 266.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
22 8 4 0 -0 0
8 22 4 0 -0 0
4 4 48 0 0 0
-0 -0 0 2 0 -0
-0 -0 0 0 2 0
0 0 0 -0 0 7
Compliance Tensor Sij (10-12Pa-1)
52 -18.8 -2.6 0 0 0
-18.8 52 -2.6 0 0 0
-2.6 -2.6 21.1 0 0 0
0 0 0 622.1 0 0
0 0 0 0 622.1 0
0 0 0 0 0 141.8
Shear Modulus GV
7 GPa
Bulk Modulus KV
14 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
13 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
13 GPa
Elastic Anisotropy
6.49
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cs2LiGaF6 (mp-6654) 0.4610 0.000 4
CsCrCl3 (mp-570326) 0.0826 0.017 3
CsVBr3 (mp-23038) 0.0474 0.000 3
RbNiCl3 (mp-23486) 0.0409 0.000 3
RbNiBr3 (mp-27409) 0.0804 0.000 3
CsVCl3 (mp-22977) 0.0777 0.000 3
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: Mg_pv Cl Cs_sv
Final Energy/Atom
-3.5619 eV
Corrected Energy
-35.6190 eV
-35.6190 eV = -35.6190 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 54167
  • 22086
Submitted by
User remarks:
  • High pressure experimental phase
  • Cesium magnesium chloride

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)