material

CsSnSe3

ID:

mp-613162

DOI:

10.17188/1277736


Tags: Dicesium hexaselenidodistannate Dicesium phyllo-(diselenido)tetraselenodistannate(IV)

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
-0.692 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
4.35 g/cm3

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

Decomposes To
Stable
Band Gap
1.170 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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic
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]
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 157.8
YVO4 (mp-19133) <0 0 1> <0 1 -1> 314.6
GaN (mp-804) <1 0 1> <1 0 0> 248.9
GaN (mp-804) <1 1 0> <1 -1 -1> 146.0
LiF (mp-1138) <1 0 0> <0 1 -1> 251.7
GaN (mp-804) <1 0 0> <1 -1 -1> 218.9
Au (mp-81) <1 1 0> <0 1 1> 171.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 105.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 105.2
WS2 (mp-224) <1 1 0> <0 1 -1> 314.6
BN (mp-984) <1 1 0> <1 0 -1> 234.2
YVO4 (mp-19133) <1 0 1> <0 0 1> 210.4
Cu (mp-30) <1 1 0> <0 1 1> 257.2
GaSe (mp-1943) <0 0 1> <1 0 -1> 175.7
Bi2Se3 (mp-541837) <0 0 1> <0 1 1> 257.2
Mg (mp-153) <1 1 0> <1 -1 -1> 146.0
LiAlO2 (mp-3427) <1 0 1> <1 -1 0> 127.6
LiF (mp-1138) <1 1 1> <0 0 1> 315.6
TiO2 (mp-2657) <1 1 0> <0 1 0> 215.0
AlN (mp-661) <0 0 1> <1 -1 0> 319.0
Te2Mo (mp-602) <1 1 1> <0 1 -1> 188.8
SiC (mp-11714) <0 0 1> <1 -1 0> 255.2
BaTiO3 (mp-5986) <0 0 1> <0 1 1> 257.2
SiC (mp-7631) <0 0 1> <1 -1 0> 255.2
KTaO3 (mp-3614) <1 0 0> <0 1 1> 257.2
CdWO4 (mp-19387) <1 0 1> <0 0 1> 263.0
Mg (mp-153) <1 0 0> <1 -1 -1> 218.9
CeO2 (mp-20194) <1 1 0> <1 0 -1> 292.8
KTaO3 (mp-3614) <1 1 0> <1 0 0> 248.9
Al (mp-134) <1 1 1> <0 0 1> 315.6
GaTe (mp-542812) <1 0 0> <0 1 0> 268.7
ZnO (mp-2133) <0 0 1> <1 -1 1> 274.1
C (mp-48) <0 0 1> <0 1 0> 268.7
Si (mp-149) <1 1 0> <1 0 -1> 292.8
LiF (mp-1138) <1 1 0> <1 -1 0> 191.4
SiC (mp-7631) <1 0 0> <0 1 -1> 188.8
BN (mp-984) <0 0 1> <0 1 0> 215.0
GdScO3 (mp-5690) <0 1 0> <1 0 0> 311.1
Ag (mp-124) <1 0 0> <1 -1 1> 274.1
Mg (mp-153) <0 0 1> <1 -1 -1> 218.9
ZrO2 (mp-2858) <1 0 1> <1 -1 0> 127.6
Al (mp-134) <1 0 0> <0 1 1> 257.2
ZrO2 (mp-2858) <0 1 0> <1 -1 0> 255.2
ZrO2 (mp-2858) <1 0 0> <1 -1 0> 255.2
Fe2O3 (mp-24972) <0 0 1> <0 1 -1> 251.7
YAlO3 (mp-3792) <1 0 0> <0 1 0> 161.2
C (mp-66) <1 0 0> <0 1 1> 257.2
Al (mp-134) <1 1 0> <1 0 0> 248.9
CdS (mp-672) <0 0 1> <0 1 1> 257.2
Te2W (mp-22693) <0 0 1> <1 -1 -1> 218.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
28 5 16 -1 1 -1
5 13 5 -1 -1 -2
16 5 46 -2 -0 -1
-1 -1 -2 4 -1 1
1 -1 -0 -1 10 -3
-1 -2 -1 1 -3 3
Compliance Tensor Sij (10-12Pa-1)
47.6 -12.6 -15.2 4.6 -8.2 -1.1
-12.6 97 -4.7 0.4 36 90.1
-15.2 -4.7 27.9 5.4 3.3 2.6
4.6 0.4 5.4 239 9.4 -42.4
-8.2 36 3.3 9.4 151.4 163
-1.1 90.1 2.6 -42.4 163 601.1
Shear Modulus GV
7 GPa
Bulk Modulus KV
16 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
9 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
12 GPa
Elastic Anisotropy
5.00
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
50
U Values
--
Pseudopotentials
VASP PAW: Cs_sv Sn_d Se
Final Energy/Atom
-3.7584 eV
Corrected Energy
-37.5836 eV
-37.5836 eV = -37.5836 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 402842
  • 408148

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)