material

PuBr3
ID:

mp-27974
DOI:

10.17188/1202115

Tags: Plutonium(III) bromide

Material Details

Final Magnetic Moment
5.000 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
-1.568 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
5.92 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 31588 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
C (mp-48) <0 0 1> <0 1 1> 0.007 279.0
BN (mp-984) <1 1 1> <0 0 1> 0.007 236.0
Al (mp-134) <1 1 0> <0 1 1> 0.007 69.7
ZnSe (mp-1190) <1 1 0> <0 1 1> 0.007 139.5
SiO2 (mp-6930) <1 1 1> <0 1 1> 0.008 209.2
C (mp-48) <1 0 0> <1 0 0> 0.009 134.1
AlN (mp-661) <0 0 1> <0 1 1> 0.011 279.0
YAlO3 (mp-3792) <0 1 1> <0 1 0> 0.014 334.7
C (mp-48) <1 1 0> <0 0 1> 0.014 236.0
GaAs (mp-2534) <1 1 0> <0 1 1> 0.015 139.5
NaCl (mp-22862) <1 1 1> <0 1 1> 0.017 279.0
KTaO3 (mp-3614) <1 1 0> <0 1 1> 0.019 69.7
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.023 139.2
GdScO3 (mp-5690) <1 0 0> <0 1 1> 0.028 139.5
TeO2 (mp-2125) <1 1 0> <0 1 0> 0.030 297.5
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.031 223.2
NaCl (mp-22862) <1 1 0> <0 1 1> 0.033 139.5
Ge (mp-32) <1 1 0> <0 1 1> 0.034 139.5
Ni (mp-23) <1 1 0> <0 0 1> 0.035 177.0
Fe3O4 (mp-19306) <1 1 0> <0 1 1> 0.038 209.2
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.042 297.5
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.045 260.3
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.045 260.3
WSe2 (mp-1821) <1 0 1> <1 1 1> 0.050 151.2
SiC (mp-8062) <1 1 1> <0 1 0> 0.051 297.5
BN (mp-984) <1 1 0> <0 0 1> 0.051 236.0
BaTiO3 (mp-5986) <1 0 1> <0 1 1> 0.053 69.7
SiC (mp-11714) <1 0 0> <0 1 0> 0.053 186.0
SiC (mp-7631) <1 0 0> <1 1 0> 0.053 139.2
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.054 177.0
YAlO3 (mp-3792) <1 0 1> <0 1 0> 0.056 148.8
ZrO2 (mp-2858) <1 0 1> <0 1 0> 0.058 297.5
LiF (mp-1138) <1 1 0> <0 1 1> 0.059 69.7
TbScO3 (mp-31119) <1 0 0> <0 1 1> 0.060 139.5
BN (mp-984) <1 0 1> <0 1 0> 0.060 223.2
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.061 118.0
MgAl2O4 (mp-3536) <1 1 0> <0 1 1> 0.065 279.0
DyScO3 (mp-31120) <0 0 1> <0 1 1> 0.067 279.0
GaAs (mp-2534) <1 0 0> <0 0 1> 0.067 236.0
MgO (mp-1265) <1 1 0> <0 1 1> 0.068 209.2
Ge (mp-32) <1 0 0> <0 0 1> 0.068 236.0
ZnSe (mp-1190) <1 1 1> <0 1 1> 0.068 279.0
C (mp-48) <1 1 1> <0 0 1> 0.075 236.0
LiF (mp-1138) <1 0 0> <0 0 1> 0.075 118.0
Cu (mp-30) <1 1 1> <0 1 0> 0.078 297.5
DyScO3 (mp-31120) <1 0 0> <0 1 1> 0.081 139.5
GaAs (mp-2534) <1 1 1> <0 1 1> 0.087 279.0
YAlO3 (mp-3792) <1 1 1> <0 1 0> 0.089 186.0
GaN (mp-804) <1 1 1> <0 1 0> 0.090 186.0
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.101 297.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
49 4 17 0 0 0
4 5 11 0 0 0
17 11 50 0 0 0
0 0 0 1 0 0
0 0 0 0 16 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
23.4 -5.3 -7 0 0 0
-5.3 398.5 -85.2 0 0 0
-7 -85.2 41.2 0 0 0
0 0 0 1732.1 0 0
0 0 0 0 61.9 0
0 0 0 0 0 2630
Shear Modulus GV
8 GPa
Bulk Modulus KV
19 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
11 GPa
Elastic Anisotropy
41.13
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaThBr6 (mp-29015) 0.4874 0.053 3
SrThBr6 (mp-29016) 0.5651 0.045 3
BaThBr6 (mp-570615) 0.5315 0.061 3
Th(TeI)2 (mp-542180) 0.7191 0.000 3
NdBr3 (mp-27975) 0.1504 0.000 2
SmBr3 (mp-27976) 0.1063 0.000 2
LaI3 (mp-27979) 0.1701 0.000 2
DyCl3 (mp-28448) 0.1723 0.000 2
NpBr3 (mp-567519) 0.1786 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

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Pu Br
Final Energy/Atom
-6.3628 eV
Corrected Energy
-50.9028 eV
-50.9028 eV = -50.9028 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 31588
Submitted by
User remarks:
  • Plutonium(III) bromide

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)