material

Pr3Se4
ID:

mp-722
DOI:

10.17188/1287422

Tags: High pressure experimental phase Praseodymium selenide (3/4)

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
FM
Formation Energy / Atom
-1.860 eV

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

Energy Above Hull / Atom
0.018 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
6.70 g/cm3

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

Decomposes To
Pr27Se40 + PrSe
Band Gap
0.000 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
I43d [220]
Hall
I 4bd 2c 3
Point Group
43m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
KCl (mp-23193) <1 0 0> <1 0 0> 81.2
GaAs (mp-2534) <1 0 0> <1 0 0> 162.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 81.2
BaF2 (mp-1029) <1 1 0> <1 1 0> 114.9
KCl (mp-23193) <1 1 0> <1 1 0> 114.9
InAs (mp-20305) <1 1 0> <1 0 0> 162.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 162.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 81.2
MoS2 (mp-1434) <0 0 1> <1 1 1> 140.7
Al (mp-134) <1 0 0> <1 0 0> 81.2
MgO (mp-1265) <1 0 0> <1 0 0> 162.4
MgO (mp-1265) <1 1 0> <1 1 0> 229.7
Mg (mp-153) <0 0 1> <1 1 1> 140.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 81.2
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 114.9
Ga2O3 (mp-886) <1 0 0> <1 0 0> 162.4
Ga2O3 (mp-886) <1 1 0> <1 1 0> 229.7
WS2 (mp-224) <0 0 1> <1 1 1> 140.7
NaCl (mp-22862) <1 0 0> <1 0 0> 162.4
YAlO3 (mp-3792) <0 1 0> <1 1 0> 114.9
YAlO3 (mp-3792) <1 0 1> <1 0 0> 243.7
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 162.4
MgF2 (mp-1249) <1 1 1> <1 0 0> 243.7
GaTe (mp-542812) <0 0 1> <1 1 0> 229.7
GaTe (mp-542812) <1 0 -1> <1 1 0> 229.7
Ge (mp-32) <1 0 0> <1 0 0> 162.4
ZnTe (mp-2176) <1 1 0> <1 0 0> 162.4
Al2O3 (mp-1143) <0 0 1> <1 1 1> 140.7
Fe2O3 (mp-24972) <1 1 0> <1 0 0> 243.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

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 beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sm(GdS2)2 (mp-676424) 0.0697 0.023 3
Ce3AsS3 (mp-675514) 0.0582 0.013 3
Nd2SmS4 (mp-38901) 0.0995 0.039 3
Ca(Ce2Se3)4 (mp-38870) 0.0823 0.005 3
Ce2SmS4 (mp-37045) 0.0821 0.022 3
La3S4 (mp-567) 0.0079 0.023 2
Pr3S4 (mp-1449) 0.0075 0.031 2
Nd3Te4 (mp-2204) 0.0097 0.024 2
Yb4Sb3 (mp-1295) 0.0028 0.000 2
Ce4Bi3 (mp-23252) 0.0108 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Se Pr_3
Final Energy/Atom
-5.9046 eV
Corrected Energy
-82.6649 eV
-82.6649 eV = -82.6649 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 649337
  • 649347
  • 649323
Submitted by
User remarks:
  • High pressure experimental phase
  • Praseodymium selenide (3/4)

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)