material

Bi2Se3
ID:

mp-23164
DOI:

10.17188/1199285

Tags: Bismuth selenide (2/3) Bismuth selenide - phase II Guanajuatite 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
-0.365 eV

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

Energy Above Hull / Atom
0.026 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
7.18 g/cm3

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

Decomposes To
Bi2Se3
Band Gap
0.956 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
LiF (mp-1138) <1 1 1> <0 1 0> -0.049 260.7
Al (mp-134) <1 1 1> <0 1 0> -0.003 312.9
MgF2 (mp-1249) <1 0 0> <0 1 0> -0.002 260.7
TiO2 (mp-2657) <1 0 0> <0 1 0> -0.001 208.6
AlN (mp-661) <1 1 1> <0 1 0> -0.000 312.9
Ag (mp-124) <1 0 0> <0 1 0> 0.002 52.1
Au (mp-81) <1 0 0> <0 1 0> 0.004 52.1
SrTiO3 (mp-4651) <1 1 0> <0 1 0> 0.005 312.9
GaTe (mp-542812) <1 0 0> <0 1 0> 0.007 312.9
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.008 154.7
TePb (mp-19717) <1 0 0> <0 1 0> 0.008 260.7
KTaO3 (mp-3614) <1 1 1> <0 1 0> 0.011 312.9
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.011 338.4
SiC (mp-8062) <1 0 0> <1 1 0> 0.013 154.7
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.017 154.7
CdSe (mp-2691) <1 0 0> <1 1 0> 0.017 154.7
InAs (mp-20305) <1 0 0> <1 1 0> 0.019 154.7
GaSb (mp-1156) <1 0 0> <1 1 0> 0.022 154.7
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.023 153.5
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.023 153.5
DyScO3 (mp-31120) <1 1 0> <0 1 0> 0.023 312.9
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.027 162.1
CsI (mp-614603) <1 0 0> <0 1 0> 0.027 312.9
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.027 154.7
PbSe (mp-2201) <1 0 0> <1 1 0> 0.030 154.7
BN (mp-984) <0 0 1> <1 0 1> 0.030 153.5
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.033 154.7
BN (mp-984) <1 1 1> <0 0 1> 0.034 338.4
C (mp-66) <1 1 0> <0 0 1> 0.035 145.0
SiC (mp-11714) <1 0 1> <0 1 0> 0.035 260.7
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.036 338.4
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.041 260.7
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.042 208.6
CdTe (mp-406) <1 0 0> <0 1 0> 0.044 260.7
Bi2Se3 (mp-541837) <0 0 1> <0 1 1> 0.045 213.3
Ni (mp-23) <1 0 0> <0 1 0> 0.048 312.9
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.050 153.5
InSb (mp-20012) <1 0 0> <0 1 0> 0.052 260.7
TbScO3 (mp-31119) <1 1 0> <0 1 0> 0.055 312.9
GaN (mp-804) <1 0 0> <0 0 1> 0.056 290.1
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.063 260.7
TeO2 (mp-2125) <0 1 0> <0 1 0> 0.068 208.6
CdS (mp-672) <1 0 1> <0 1 0> 0.069 260.7
CdS (mp-672) <0 0 1> <0 1 1> 0.072 213.3
Ni (mp-23) <1 1 0> <0 0 1> 0.072 193.4
Ag (mp-124) <1 1 0> <0 0 1> 0.073 48.3
GaTe (mp-542812) <1 0 -1> <0 1 0> 0.074 156.4
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.075 338.4
GdScO3 (mp-5690) <0 0 1> <0 1 1> 0.075 284.5
CdS (mp-672) <1 0 0> <0 1 1> 0.079 142.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
48 12 18 0 0 0
12 12 9 0 0 0
18 9 65 0 0 0
0 0 0 -4 0 0
0 0 0 0 17 0
0 0 0 0 0 15
Compliance Tensor Sij (10-12Pa-1)
27.6 -22.4 -4.4 0 0 0
-22.4 108.4 -9.5 0 0 0
-4.4 -9.5 18 0 0 0
0 0 0 -264.8 0 0
0 0 0 0 58.4 0
0 0 0 0 0 64.9
Shear Modulus GV
12 GPa
Bulk Modulus KV
23 GPa
Shear Modulus GR
44 GPa
Bulk Modulus KR
12 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
17 GPa
Elastic Anisotropy
-2.86
Poisson's Ratio
-0.02

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaTiCuS3 (mp-505171) 0.6732 0.000 4
NaZrCuTe3 (mp-505173) 0.7056 0.000 4
NaHfCuSe3 (mp-505448) 0.6403 0.000 4
NaZrCuSe3 (mp-505172) 0.6543 0.000 4
Li2MnOF3 (mp-765978) 0.7110 0.096 4
P3Rh4 (mp-621581) 0.7286 0.021 2
Bi2S3 (mp-22856) 0.3489 0.000 2
Sb2Se3 (mp-2160) 0.4041 0.000 2
In2Se (mp-627397) 0.5464 0.109 2
Sb2S3 (mp-2809) 0.4904 0.000 2
Te2AuCl (mp-27490) 0.5771 0.000 3
BaBiSe3 (mp-27365) 0.6618 0.000 3
BaSbTe3 (mp-18291) 0.6770 0.000 3
Li2SbS2 (mp-776356) 0.6728 0.093 3
Na2FeO3 (mp-764467) 0.6687 0.000 3
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
16
U Values
--
Pseudopotentials
VASP PAW: Se Bi
Final Energy/Atom
-4.0114 eV
Corrected Energy
-80.2284 eV
-80.2284 eV = -80.2284 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 171571
  • 60205
  • 617093
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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)