material

Bi2Pb2Se5

ID:

mp-570930

DOI:

10.17188/1276005


Tags: High pressure experimental phase Dilead dibismuth pentaselenide

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
-0.457 eV

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

Energy Above Hull / Atom
0.007 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
7.62 g/cm3

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

Decomposes To
Bi2Se3 + PbSe
Band Gap
0.428 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
P3m1 [164]
Hall
-P 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%)

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]
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.000 142.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.001 206.0
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.001 206.0
C (mp-48) <0 0 1> <0 0 1> 0.002 15.8
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.002 301.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.007 206.0
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.008 221.9
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.010 206.0
Si (mp-149) <1 1 1> <0 0 1> 0.012 206.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.013 288.7
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.013 221.7
C (mp-48) <1 0 1> <0 0 1> 0.015 301.1
ZnO (mp-2133) <1 1 1> <1 0 0> 0.015 288.7
C (mp-48) <1 1 1> <0 0 1> 0.016 237.7
AlN (mp-661) <0 0 1> <0 0 1> 0.016 110.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.017 72.2
SiC (mp-8062) <1 1 1> <0 0 1> 0.018 301.1
C (mp-48) <1 1 0> <1 0 1> 0.022 295.6
TePb (mp-19717) <1 1 1> <0 0 1> 0.024 301.1
Ni (mp-23) <1 1 1> <0 0 1> 0.028 63.4
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.031 301.1
PbS (mp-21276) <1 0 0> <0 0 1> 0.033 253.6
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.033 269.4
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.038 221.7
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.040 317.0
Cu (mp-30) <1 1 1> <0 0 1> 0.040 206.0
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.042 301.1
GaN (mp-804) <0 0 1> <0 0 1> 0.043 63.4
GaN (mp-804) <1 0 1> <0 0 1> 0.045 269.4
CdTe (mp-406) <1 1 1> <0 0 1> 0.046 301.1
AlN (mp-661) <1 1 0> <0 0 1> 0.048 190.2
ZrO2 (mp-2858) <1 1 1> <1 1 0> 0.053 250.1
InSb (mp-20012) <1 1 1> <0 0 1> 0.057 301.1
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.067 288.7
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.073 295.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.080 288.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.080 110.9
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.080 174.3
PbS (mp-21276) <1 1 1> <0 0 1> 0.087 63.4
Te2W (mp-22693) <0 0 1> <1 0 1> 0.087 221.7
Mg (mp-153) <1 0 0> <0 0 1> 0.092 332.8
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.098 288.7
YAlO3 (mp-3792) <1 1 1> <1 1 0> 0.098 125.0
PbS (mp-21276) <1 1 0> <0 0 1> 0.101 253.6
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.101 158.5
GaAs (mp-2534) <1 0 0> <1 0 0> 0.101 288.7
ZnO (mp-2133) <1 0 0> <0 0 1> 0.106 158.5
SiC (mp-11714) <1 1 0> <0 0 1> 0.112 269.4
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.117 72.2
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.119 332.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
63 16 5 -3 -0 0
16 63 5 3 0 0
5 5 9 0 -0 0
-3 3 0 5 0 0
-0 0 -0 0 5 -3
0 0 0 0 -3 24
Compliance Tensor Sij (10-12Pa-1)
18.2 -4.6 -7.9 12.6 0 0
-4.6 18.2 -7.9 -12.6 0 0
-7.9 -7.9 116.2 0 0 0
12.6 -12.6 0 218.8 0 0
0 0 0 0 218.8 25.1
0 0 0 0 25.1 45.4
Shear Modulus GV
14 GPa
Bulk Modulus KV
21 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
9 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
6.30
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na3Co2SbO6 (mp-19087) 0.4613 0.000 4
Na3Ni2SbO6 (mp-971678) 0.4331 0.000 4
Li2VO2F (mp-763175) 0.4159 0.095 4
Li2VO2F (mp-763174) 0.4416 0.096 4
Li2VO2F (mp-763844) 0.4810 0.092 4
Sn4As3 (mp-12531) 0.2094 0.000 2
Bi8Te9 (mp-580062) 0.2256 0.000 2
Sn4P3 (mp-27410) 0.2045 0.000 2
Bi2Te3 (mp-34202) 0.2446 0.000 2
Bi4Te3 (mp-28229) 0.2476 0.002 2
Bi4Te7Pb (mp-23005) 0.1898 0.000 3
Bi2PbSe4 (mp-675543) 0.1847 0.001 3
Bi2Te4Pb (mp-676250) 0.0901 0.001 3
Sn(BiTe2)2 (mp-38605) 0.1227 0.000 3
Sb2Te4Pb (mp-31507) 0.2018 0.736 3
Te (mp-570459) 0.7252 0.041 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 Pb_d Se
Final Energy/Atom
-4.0872 eV
Corrected Energy
-36.7850 eV
-36.7850 eV = -36.7850 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 30372
Submitted by
User remarks:
  • High pressure experimental phase
  • Dilead dibismuth pentaselenide

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)