material

Sb2Se3

ID:

mp-2160

DOI:

10.17188/1197052


Tags: Diantimony triselenide Diantimony selenide Antimonselite Antimony selenide (2/3) Antimony 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
-0.261 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
5.34 g/cm3

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

Decomposes To
Stable
Band Gap
0.756 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 ↑ ↓

  • 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]
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.004 155.4
GaN (mp-804) <0 0 1> <0 0 1> 0.009 232.6
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.010 310.5
TeO2 (mp-2125) <1 1 1> <0 1 0> 0.012 103.5
GdScO3 (mp-5690) <1 0 0> <0 1 1> 0.013 139.2
SiO2 (mp-6930) <1 1 1> <0 1 1> 0.015 208.8
NaCl (mp-22862) <1 1 1> <0 1 1> 0.019 278.3
Ni (mp-23) <1 1 0> <0 0 1> 0.023 139.5
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.026 232.6
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.027 232.6
AlN (mp-661) <1 0 0> <0 1 0> 0.027 207.0
Al (mp-134) <1 1 0> <0 0 1> 0.030 46.5
LiF (mp-1138) <1 1 1> <0 0 1> 0.031 232.6
CdTe (mp-406) <1 1 0> <0 0 1> 0.031 186.0
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.032 46.5
NaCl (mp-22862) <1 1 0> <0 1 1> 0.033 139.2
TbScO3 (mp-31119) <1 0 0> <0 1 1> 0.033 139.2
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.033 207.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.033 325.6
ZnSe (mp-1190) <1 1 0> <0 1 1> 0.034 139.2
InSb (mp-20012) <1 1 0> <0 0 1> 0.036 186.0
Fe3O4 (mp-19306) <1 1 0> <0 1 1> 0.037 208.8
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.038 207.0
AlN (mp-661) <0 0 1> <0 1 1> 0.042 278.3
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.043 310.5
Mg (mp-153) <0 0 1> <0 0 1> 0.045 325.6
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.047 46.5
GaAs (mp-2534) <1 1 0> <0 1 1> 0.049 139.2
MgF2 (mp-1249) <1 0 0> <0 1 1> 0.049 278.3
CdS (mp-672) <1 0 1> <0 0 1> 0.051 325.6
DyScO3 (mp-31120) <1 0 0> <0 1 1> 0.052 139.2
ZnO (mp-2133) <1 0 1> <0 1 0> 0.052 155.3
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.055 186.0
AlN (mp-661) <1 0 1> <0 0 1> 0.055 325.6
Al (mp-134) <1 0 0> <0 1 0> 0.055 207.0
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.065 51.8
DyScO3 (mp-31120) <0 1 0> <0 1 0> 0.067 310.5
MgO (mp-1265) <1 1 0> <0 1 1> 0.068 208.8
NaCl (mp-22862) <1 0 0> <0 0 1> 0.073 325.6
TePb (mp-19717) <1 1 0> <0 0 1> 0.082 186.0
Ge (mp-32) <1 1 0> <0 1 1> 0.082 139.2
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.086 258.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.090 232.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.091 232.6
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.091 258.8
Ga2O3 (mp-886) <1 1 1> <0 1 0> 0.099 258.8
Ag (mp-124) <1 1 0> <1 0 0> 0.105 148.2
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.112 232.6
GaN (mp-804) <1 0 0> <0 0 1> 0.115 186.0
LiF (mp-1138) <1 1 0> <0 0 1> 0.115 46.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
35 9 16 0 0 0
9 10 7 0 0 0
16 7 67 0 0 0
0 0 0 -1 0 0
0 0 0 0 15 0
0 0 0 0 0 11
Compliance Tensor Sij (10-12Pa-1)
39.9 -32.9 -6.3 0 0 0
-32.9 137.6 -6.3 0 0 0
-6.3 -6.3 17.1 0 0 0
0 0 0 -949.2 0 0
0 0 0 0 64.9 0
0 0 0 0 0 93.9
Shear Modulus GV
10 GPa
Bulk Modulus KV
20 GPa
Shear Modulus GR
-11 GPa
Bulk Modulus KR
10 GPa
Shear Modulus GVRH
-0 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
-8.81
Poisson's Ratio
0.51

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
19.15 0.00 0.00
-0.00 18.49 -0.00
0.00 0.00 9.64
Dielectric Tensor εij (total)
81.94 0.00 0.00
0.00 95.80 -0.01
0.00 -0.01 12.84
Polycrystalline dielectric constant εpoly
(electronic contribution)
15.76
Polycrystalline dielectric constant εpoly
(total)
63.53
Refractive Index n
3.97
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Se Sb
Final Energy/Atom
-4.0040 eV
Corrected Energy
-80.0802 eV
-80.0802 eV = -80.0802 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 16680
  • 171569
  • 85676
  • 30973
  • 651519

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)