material

Cs2TlSiH6

ID:

mp-989560

DOI:

10.17188/1316859


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
-0.131 eV

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

Energy Above Hull / Atom
0.013 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
SiH4 + CsH + Tl
Band Gap
0.000 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
BaF2 (mp-1029) <1 1 0> <1 1 0> 114.0
GaAs (mp-2534) <1 0 0> <1 0 0> 161.2
BaF2 (mp-1029) <1 0 0> <1 0 0> 80.6
KCl (mp-23193) <1 0 0> <1 0 0> 80.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 80.6
KCl (mp-23193) <1 1 0> <1 1 0> 114.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 161.2
Al (mp-134) <1 0 0> <1 0 0> 80.6
MgO (mp-1265) <1 0 0> <1 0 0> 161.2
MgO (mp-1265) <1 1 0> <1 1 0> 228.0
Ni (mp-23) <1 0 0> <1 0 0> 161.2
PbSe (mp-2201) <1 0 0> <1 0 0> 80.6
SiC (mp-11714) <1 0 1> <1 1 0> 228.0
LaF3 (mp-905) <0 0 1> <1 1 1> 139.6
CdSe (mp-2691) <1 1 0> <1 1 0> 114.0
PbSe (mp-2201) <1 1 0> <1 1 0> 114.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 80.6
Ga2O3 (mp-886) <1 1 0> <1 1 0> 228.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 114.0
YAlO3 (mp-3792) <0 1 1> <1 0 0> 241.9
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 161.2
CdSe (mp-2691) <1 0 0> <1 0 0> 80.6
NaCl (mp-22862) <1 0 0> <1 0 0> 161.2
MgF2 (mp-1249) <1 1 1> <1 0 0> 241.9
GaSb (mp-1156) <1 0 0> <1 0 0> 80.6
GaSb (mp-1156) <1 1 0> <1 1 0> 114.0
YAlO3 (mp-3792) <1 0 1> <1 0 0> 241.9
GaTe (mp-542812) <0 0 1> <1 1 0> 228.0
GaTe (mp-542812) <1 0 -1> <1 1 0> 228.0
Ge (mp-32) <1 0 0> <1 0 0> 161.2
Al2O3 (mp-1143) <0 0 1> <1 1 1> 139.6
Fe2O3 (mp-24972) <1 1 0> <1 0 0> 241.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
28 15 15 0 0 -0
15 28 15 0 0 -0
15 15 28 0 0 -0
0 0 0 9 -0 0
0 0 0 -0 9 0
-0 -0 -0 0 0 9
Compliance Tensor Sij (10-12Pa-1)
56.9 -19.9 -19.9 0 0 0
-19.9 56.9 -19.9 0 0 0
-19.9 -19.9 56.9 0 0 0
0 0 0 117.2 0 0
0 0 0 0 117.2 0
0 0 0 0 0 117.2
Shear Modulus GV
8 GPa
Bulk Modulus KV
19 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
19 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
19 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K3ReH6 (mp-690789) 0.5661 0.183 3
Cs2ZrF6 (mp-7903) 0.5994 0.000 3
Cs2HfF6 (mp-13948) 0.5985 0.000 3
Cs2SnF6 (mp-7297) 0.6020 0.000 3
Si(NF3)2 (mp-1078546) 0.5891 1.026 3
Cs2AlTlH6 (mp-989575) 0.4382 0.000 4
Cs2TlGaH6 (mp-989553) 0.4854 0.117 4
Cs2SeClF6 (mp-989544) 0.2989 0.000 4
Cs2AlInH6 (mp-989535) 0.4895 0.000 4
Cs2RbNF6 (mp-989519) 0.4654 0.000 4
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 Tl_d Si H
Final Energy/Atom
-3.0263 eV
Corrected Energy
-30.2635 eV
-30.2635 eV = -30.2635 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)