material

Sn(BiTe2)2

ID:

mp-38605

DOI:

10.17188/1207542


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
-0.249 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
7.11 g/cm3

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

Decomposes To
Stable
Band Gap
0.421 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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%)

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> 0.001 208.1
Si (mp-149) <1 0 0> <0 0 1> 0.003 329.4
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.003 329.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.005 121.4
Si (mp-149) <1 1 1> <0 0 1> 0.007 52.0
NaCl (mp-22862) <1 1 1> <0 0 1> 0.007 225.4
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.008 52.0
TePb (mp-19717) <1 1 1> <0 0 1> 0.015 225.4
Au (mp-81) <1 1 1> <0 0 1> 0.018 121.4
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.026 138.7
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.030 225.4
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.031 277.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.035 156.0
GaP (mp-2490) <1 1 1> <0 0 1> 0.036 52.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.039 156.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.049 17.3
C (mp-48) <1 0 0> <0 0 1> 0.049 173.4
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.050 69.4
C (mp-48) <0 0 1> <0 0 1> 0.055 69.4
Ag (mp-124) <1 1 1> <0 0 1> 0.056 121.4
GaP (mp-2490) <1 0 0> <0 0 1> 0.062 329.4
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.062 225.4
Cu (mp-30) <1 0 0> <0 0 1> 0.064 277.4
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.065 277.4
CdTe (mp-406) <1 1 1> <0 0 1> 0.067 225.4
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.068 52.0
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.072 225.4
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.075 260.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.078 69.4
InSb (mp-20012) <1 1 1> <0 0 1> 0.081 225.4
Cu (mp-30) <1 1 0> <0 0 1> 0.099 277.4
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.100 277.4
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.102 329.4
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.103 69.4
GaAs (mp-2534) <1 1 1> <0 0 1> 0.105 225.4
AlN (mp-661) <1 1 1> <0 0 1> 0.115 225.4
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.116 277.4
GaN (mp-804) <1 0 1> <0 0 1> 0.119 329.4
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.124 329.4
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.126 208.1
ZnO (mp-2133) <1 0 1> <0 0 1> 0.127 260.1
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.130 277.4
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.142 260.1
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.144 208.1
PbSe (mp-2201) <1 1 0> <0 0 1> 0.148 277.4
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.149 329.4
Cu (mp-30) <1 1 1> <0 0 1> 0.160 69.4
Ge (mp-32) <1 1 1> <0 0 1> 0.170 225.4
GaSb (mp-1156) <1 1 0> <0 0 1> 0.172 277.4
KCl (mp-23193) <1 1 1> <0 0 1> 0.181 69.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
58 14 10 6 0 0
14 58 10 -6 -0 0
10 10 14 -0 -0 0
6 -6 -0 10 0 -0
0 -0 -0 0 10 6
0 0 0 -0 6 22
Compliance Tensor Sij (10-12Pa-1)
21.8 -5 -11.2 -14.9 0 0
-5 21.8 -11.2 14.9 0 0
-11.2 -11.2 84 0 0 0
-14.9 14.9 0 116.2 0 0
0 0 0 0 116.2 -29.9
0 0 0 0 -29.9 53.6
Shear Modulus GV
15 GPa
Bulk Modulus KV
22 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
14 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
18 GPa
Elastic Anisotropy
2.90
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Bi2PbSe4 (mp-675543) 0.1567 0.001 3
Bi2Te4Pb (mp-676250) 0.0849 0.001 3
Bi4Te7Pb (mp-23005) 0.1451 0.000 3
Bi2Pb2Se5 (mp-570930) 0.1597 0.007 3
Ge(BiTe2)2 (mp-27948) 0.0981 0.005 3
Na3Ni2SbO6 (mp-971678) 0.3723 0.000 4
Na3Co2SbO6 (mp-561940) 0.4318 0.098 4
Li2VO2F (mp-763174) 0.4255 0.096 4
Li2VO2F (mp-763175) 0.4341 0.095 4
Na3Co2SbO6 (mp-19087) 0.3989 0.000 4
Sb2Te (mp-6997) 0.2227 0.575 2
Sn4P3 (mp-27410) 0.2063 0.000 2
Bi4Se3 (mp-27607) 0.1810 0.011 2
Bi8Te9 (mp-580062) 0.1326 0.000 2
Bi2Te3 (mp-34202) 0.1778 0.000 2
Na6MnNi3(SbO6)2 (mp-1094109) 0.4112 0.003 5
Na (mp-999501) 0.7140 0.129 1
Bi (mp-23152) 0.7065 0.000 1
Te (mp-570459) 0.6867 0.041 1
Sb (mp-104) 0.7257 0.000 1
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: Bi Sn_d Te
Final Energy/Atom
-3.7308 eV
Corrected Energy
-26.1157 eV
-26.1157 eV = -26.1157 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • Ordering of Disordered Crystal

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)