material

CsMgF3

ID:

mp-8401

DOI:

10.17188/1308081


Tags: Fluoroperovskite Cesium magnesium trifluoride Cesium magnesium fluoride

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
-3.444 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.058 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
4.63 g/cm3

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

Decomposes To
Cs4Mg3F10 + MgF2
Band Gap
7.095 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 49584 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. 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]
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.000 94.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.001 72.3
Ge (mp-32) <1 1 0> <1 1 0> 0.001 281.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.001 18.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.001 25.6
MgO (mp-1265) <1 1 1> <1 1 1> 0.001 31.3
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.002 153.4
GaAs (mp-2534) <1 1 0> <1 1 0> 0.003 281.3
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.004 271.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.004 36.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.004 144.7
PbS (mp-21276) <1 1 0> <1 1 0> 0.004 51.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.008 162.7
KCl (mp-23193) <1 0 0> <1 0 0> 0.010 162.7
KCl (mp-23193) <1 1 0> <1 1 0> 0.010 230.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.010 125.3
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.011 281.3
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.011 125.3
C (mp-48) <0 0 1> <1 0 0> 0.012 126.6
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.013 94.0
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.016 72.3
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.017 102.3
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.018 125.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.018 217.0
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.018 281.3
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.020 179.0
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.029 344.5
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.033 344.5
Mg (mp-153) <1 1 0> <1 1 0> 0.034 230.1
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.036 343.6
BN (mp-984) <1 0 1> <1 1 1> 0.038 219.2
CdS (mp-672) <1 0 0> <1 0 0> 0.039 144.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.041 144.7
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.042 72.3
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.043 51.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.044 204.6
Te2W (mp-22693) <0 0 1> <1 0 0> 0.051 289.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.059 162.7
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.060 307.4
GaN (mp-804) <0 0 1> <1 1 0> 0.061 179.0
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.067 162.7
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.070 126.6
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.075 204.6
Al (mp-134) <1 0 0> <1 0 0> 0.076 144.7
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.078 289.3
GaN (mp-804) <1 1 0> <1 1 0> 0.082 230.1
Al (mp-134) <1 1 0> <1 1 0> 0.083 204.6
GaAs (mp-2534) <1 0 0> <1 0 0> 0.086 162.7
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.089 271.2
CdS (mp-672) <1 0 1> <1 0 0> 0.094 198.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
95 48 48 0 0 0
48 95 48 0 0 0
48 48 95 0 0 0
0 0 0 48 0 0
0 0 0 0 48 0
0 0 0 0 0 48
Compliance Tensor Sij (10-12Pa-1)
15.9 -5.3 -5.3 0 0 0
-5.3 15.9 -5.3 0 0 0
-5.3 -5.3 15.9 0 0 0
0 0 0 20.8 0 0
0 0 0 0 20.8 0
0 0 0 0 0 20.8
Shear Modulus GV
38 GPa
Bulk Modulus KV
64 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
64 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
64 GPa
Elastic Anisotropy
0.64
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BaLiH3 (mp-23818) 0.0000 0.000 3
Er3AlN (mp-1017558) 0.0000 0.000 3
Dy3AlN (mp-1017557) 0.0000 0.000 3
Ce3AlC (mp-1000773) 0.0000 0.000 3
KCdF3 (mp-10175) 0.0000 0.026 3
Ba2VFeO6 (mp-1096778) 0.0000 2.272 4
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Ba2YbSbO6 (mp-14223) 0.0000 1.747 4
Ba2YSbO6 (mp-14226) 0.0000 2.082 4
Ba2NbFeO6 (mp-1096853) 0.0000 2.749 4
Sr3Sb2 (mp-1013583) 0.0000 0.381 2
Ba3Bi2 (mp-1013736) 0.0000 0.388 2
Ca3P2 (mp-1013547) 0.0000 0.145 2
Sr3As2 (mp-1013559) 0.0000 0.367 2
Ba3As2 (mp-1013560) 0.0000 0.418 2
BaLaMgBiO6 (mp-41414) 0.0488 0.096 5
BaLaMgNbO6 (mp-39288) 0.0712 0.090 5
SrLaNbZnO6 (mp-41918) 0.0665 0.126 5
SrLaMnCoO6 (mp-40761) 0.0404 0.247 5
Sr6Ca2MnFe7O24 (mp-1075969) 0.0482 0.021 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7380 0.065 6
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: Cs_sv Mg_pv F
Final Energy/Atom
-4.7948 eV
Corrected Energy
-25.3601 eV
Uncorrected energy = -23.9741 eV Composition-based energy adjustment (-0.462 eV/atom x 3.0 atoms) = -1.3860 eV Corrected energy = -25.3601 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 49584
  • 290360
  • 290359
Submitted by
User remarks:
  • Cesium magnesium fluoride

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)