Tags: Lead digallium tetraselenide

Material Details

Final Magnetic Moment
-0.001 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Formation Energy / Atom
-0.598 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.

5.74 g/cm3

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

Decomposes To
Band Gap
0.521 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
Fddd [70]
F 2 2 1d
Point Group
Crystal System
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


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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.


A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures

Explanation of similarity distance measure: Documentation.
material # of elements distance
NaNd(GaSe2)4 (mp-570876) 4 0.1244
NaLa(GaSe2)4 (mp-569491) 4 0.0899
NaNd(GaS2)4 (mp-14515) 4 0.1891
BaZnSnS4 (mp-13593) 4 0.2087
NaCe(GaSe2)4 (mp-646612) 4 0.1015
InI2 (mp-29312) 2 1.0405
GaBr2 (mp-28384) 2 0.9280
FeCl3 (mp-676241) 2 0.9310
GaI2 (mp-570738) 2 1.0462
GaCl3 (mp-571266) 2 1.0522
Ba(InSe2)2 (mp-21766) 3 0.1525
Yb(GaS2)2 (mp-561799) 3 0.1345
Ca(GaSe2)2 (mp-13873) 3 0.1242
Ca(AlS2)2 (mp-14422) 3 0.1342
Ca(GaS2)2 (mp-14423) 3 0.1340
KCaNd(PO4)2 (mp-676934) 5 1.0169
Ba2ZnGe2S6O (mp-17244) 5 0.7122
SrZnP2(HO4)2 (mp-697018) 5 0.9723
Ba6CdAg2(SnS4)4 (mp-532680) 5 0.7185
La2ZnGa2S6O (mp-18129) 5 0.5995
Rb (mp-640416) 1 1.5575
S (mp-655141) 1 1.4908
Si (mp-644693) 1 1.5583
Si (mp-676011) 1 1.4059
S (mp-608100) 1 1.5029
RbC2S2N(OF)4 (mp-559029) 6 1.2140
K2H2C3S2O7F6 (mp-699253) 6 1.2704
YbBaAl2SiN5O2 (mp-684968) 6 1.1390
Li2Ca3Be3Si3(O6F)2 (mp-560036) 6 0.9449
NaCaBeSi2O6F (mp-560721) 6 1.0775
BaH2C4S4N2(O3F4)3 (mp-554761) 7 1.6236
H16AuC6S2N4ClO4 (mp-705526) 7 1.6292
K2Mo2H12C4N(OF3)3 (mp-744190) 7 1.5074
SiPH18C6INCl (mp-738707) 7 1.7144
CsCu3As8H24C8(IO2)4 (mp-605196) 7 1.6751
NaCa3UH16C3SO25F (mp-707264) 8 1.9587
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 2.4050
FeP2H24C8S4NClO4 (mp-744839) 8 1.5661
CoP2H24C8S4NClO4 (mp-746679) 8 1.5386
GaCoPH18C9NCl2O3 (mp-605176) 8 1.8056
Scroll to show top 5 similar elemental, binary, ternary, quaternary, etc. structures.

Calculation Summary

Structure Optimization

Run Type
Energy Cutoff
520 eV
# of K-points
U Values
VASP PAW: Ga_d Pb_d Se
Final Energy/Atom
-3.9861 eV
Corrected Energy
-223.2236 eV
-223.2236 eV = -223.2236 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • 100780

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)