material

Bi2Se3

ID:

mp-541837

DOI:

10.17188/1266263


Tags: Bismuth selenide (2/3) Paraguanajuatite Bismuth selenide

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
Unknown
Formation Energy / Atom
-0.391 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
7.16 g/cm3

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

Decomposes To
Stable
Band Gap
0.436 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 ↑ ↓

  • 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]
Al (mp-134) <1 1 1> <0 0 1> 0.000 197.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.002 182.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.002 182.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.005 45.6
InAs (mp-20305) <1 1 1> <0 0 1> 0.006 197.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.007 197.8
CsI (mp-614603) <1 1 1> <0 0 1> 0.008 106.5
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.009 197.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.014 197.8
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.014 182.6
AlN (mp-661) <1 1 1> <0 0 1> 0.015 228.2
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.017 319.5
Te2W (mp-22693) <1 1 1> <0 0 1> 0.017 228.2
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.019 197.8
SiC (mp-11714) <1 0 1> <0 0 1> 0.019 228.2
C (mp-66) <1 1 1> <0 0 1> 0.019 197.8
CdS (mp-672) <0 0 1> <0 0 1> 0.020 15.2
Au (mp-81) <1 0 0> <0 0 1> 0.024 121.7
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.024 228.2
CdS (mp-672) <1 1 1> <0 0 1> 0.027 258.6
Ag (mp-124) <1 0 0> <0 0 1> 0.031 121.7
Mg (mp-153) <0 0 1> <0 0 1> 0.036 60.9
InP (mp-20351) <1 1 1> <0 0 1> 0.037 60.9
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.042 152.1
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.050 106.5
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.050 304.3
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.056 304.3
GaN (mp-804) <1 0 0> <1 0 0> 0.068 250.9
C (mp-48) <0 0 1> <0 0 1> 0.072 197.8
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.073 319.5
CdSe (mp-2691) <1 1 1> <0 0 1> 0.076 197.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.076 60.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.077 60.9
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.078 228.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.078 60.9
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.098 319.5
GaSb (mp-1156) <1 1 1> <0 0 1> 0.099 197.8
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.101 289.1
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.101 106.5
PbS (mp-21276) <1 1 0> <1 0 0> 0.103 250.9
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.104 289.1
Ag (mp-124) <1 1 0> <0 0 1> 0.106 121.7
Mg (mp-153) <1 1 0> <0 0 1> 0.110 228.2
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.121 289.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.122 136.9
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.124 304.3
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.128 304.3
AlN (mp-661) <1 0 0> <0 0 1> 0.130 319.5
PbSe (mp-2201) <1 1 1> <0 0 1> 0.133 197.8
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.138 273.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
64 17 3 -1 -0 0
17 64 3 1 0 0
3 3 5 -0 -0 0
-1 1 -0 2 0 0
-0 0 -0 0 2 -1
0 0 0 0 -1 23
Compliance Tensor Sij (10-12Pa-1)
17.4 -4.5 -7.7 10.3 0 0
-4.5 17.4 -7.7 -10.3 0 0
-7.7 -7.7 200.8 0 0 0
10.3 -10.3 0 439.1 0 0
0 0 0 0 439.1 20.6
0 0 0 0 20.6 43.8
Shear Modulus GV
13 GPa
Bulk Modulus KV
20 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
13 GPa
Elastic Anisotropy
14.18
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Bi Se
Final Energy/Atom
-4.0373 eV
Corrected Energy
-20.1864 eV
-20.1864 eV = -20.1864 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42545
  • 165226
  • 617083
  • 20385

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)