material

BiSe

ID:

mp-570286

DOI:

10.17188/1275620


Tags: 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
Non-magnetic
Formation Energy / Atom
-0.061 eV

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

Energy Above Hull / Atom
0.265 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
4.20 g/cm3

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

Decomposes To
Bi2Se3 + Bi
Band Gap
0.088 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal
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%)

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]
SiO2 (mp-6930) <1 1 0> <0 0 1> -0.151 143.5
GdScO3 (mp-5690) <0 0 1> <0 0 1> -0.130 287.0
GaTe (mp-542812) <1 0 0> <0 0 1> -0.104 89.7
GaTe (mp-542812) <1 0 1> <0 0 1> -0.078 197.3
AlN (mp-661) <0 0 1> <0 0 1> -0.073 179.4
Ni (mp-23) <1 1 1> <0 0 1> -0.063 107.6
SiC (mp-8062) <1 1 1> <0 0 1> -0.049 269.1
SiO2 (mp-6930) <0 0 1> <0 0 1> -0.033 107.6
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> -0.023 125.6
ZnO (mp-2133) <1 1 1> <0 0 1> -0.022 287.0
TeO2 (mp-2125) <0 0 1> <0 0 1> -0.017 287.0
BN (mp-984) <0 0 1> <0 0 1> -0.017 53.8
CdS (mp-672) <1 0 0> <0 0 1> -0.014 143.5
NdGaO3 (mp-3196) <0 1 0> <0 0 1> -0.008 340.8
ZrO2 (mp-2858) <1 0 0> <0 0 1> -0.006 376.7
BaTiO3 (mp-5986) <1 1 0> <0 0 1> -0.001 71.8
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.000 215.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.001 89.7
NaCl (mp-22862) <1 0 0> <0 0 1> 0.003 161.4
PbS (mp-21276) <1 1 0> <1 1 0> 0.004 152.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.005 143.5
PbS (mp-21276) <1 0 0> <0 0 1> 0.005 35.9
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.007 287.0
Ga2O3 (mp-886) <1 1 -1> <0 0 1> 0.008 161.4
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.009 152.1
CdS (mp-672) <1 0 1> <0 0 1> 0.017 197.3
C (mp-48) <0 0 1> <0 0 1> 0.019 53.8
Ni (mp-23) <1 0 0> <0 0 1> 0.022 161.4
InP (mp-20351) <1 1 0> <1 1 0> 0.023 152.1
TiO2 (mp-390) <0 0 1> <0 0 1> 0.024 71.8
MgO (mp-1265) <1 0 0> <0 0 1> 0.027 17.9
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.028 305.0
InP (mp-20351) <1 0 0> <0 0 1> 0.032 35.9
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.033 269.1
ZnO (mp-2133) <1 0 1> <0 0 1> 0.041 215.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.047 340.8
KCl (mp-23193) <1 0 0> <0 0 1> 0.047 161.4
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.050 215.3
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.058 71.8
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.066 269.1
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.071 233.2
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.080 89.7
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.094 233.2
InSb (mp-20012) <1 0 0> <0 0 1> 0.095 89.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.096 143.5
Mg (mp-153) <0 0 1> <0 0 1> 0.099 233.2
Te2W (mp-22693) <0 0 1> <0 0 1> 0.099 287.0
Au (mp-81) <1 1 0> <0 0 1> 0.102 125.6
MgO (mp-1265) <1 1 0> <0 0 1> 0.103 125.6
Al (mp-134) <1 1 0> <0 0 1> 0.105 376.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
12 18 0 0 0 0
18 12 0 0 0 0
0 0 0 0 0 0
0 0 0 -0 0 0
0 0 0 0 -0 0
0 0 0 0 0 26
Compliance Tensor Sij (10-12Pa-1)
-58.5 93.1 -64.4 0 0 0
93.1 -58.5 -64.4 0 0 0
-64.4 -64.4 6815.4 0 0 0
0 0 0 -115765.2 0 0
0 0 0 0 -115765.2 0
0 0 0 0 0 38
Shear Modulus GV
6 GPa
Bulk Modulus KV
7 GPa
Shear Modulus GR
-0 GPa
Bulk Modulus KR
0 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
3 GPa
Elastic Anisotropy
-1199.47
Poisson's Ratio
0.18

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
500
U Values
--
Pseudopotentials
VASP PAW: Bi Se
Final Energy/Atom
-3.7468 eV
Corrected Energy
-14.9872 eV
-14.9872 eV = -14.9872 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 72197

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)