material

PBr3

ID:

mp-27257

DOI:

10.17188/1201455

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in b lattice parameter during relaxation.
  3. Large change in c lattice parameter during relaxation.
  4. Large change in volume during relaxation.

Tags: Phosphorus bromide

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
-0.391 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
2.52 g/cm3

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

Decomposes To
Stable
Band Gap
3.324 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]
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.001 102.6
Ag (mp-124) <1 0 0> <0 0 1> 0.001 260.5
Au (mp-81) <1 0 0> <0 0 1> 0.001 260.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.002 325.6
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.002 127.9
TePb (mp-19717) <1 1 0> <1 0 1> 0.002 121.6
SiC (mp-8062) <1 1 0> <1 0 1> 0.002 243.1
Mg (mp-153) <1 1 0> <0 1 0> 0.002 229.1
Te2W (mp-22693) <0 0 1> <1 0 1> 0.003 243.1
BN (mp-984) <1 1 1> <0 1 0> 0.003 305.5
Te2W (mp-22693) <0 1 0> <0 0 1> 0.004 325.6
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.004 102.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.004 195.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.004 195.4
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.004 195.4
Ni (mp-23) <1 0 0> <0 0 1> 0.004 195.4
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.004 325.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.004 325.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.004 325.6
Te2W (mp-22693) <0 1 1> <0 1 0> 0.006 229.1
CdWO4 (mp-19387) <1 1 1> <0 1 0> 0.006 152.7
GaTe (mp-542812) <1 0 0> <0 1 0> 0.006 229.1
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.006 127.9
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.006 130.2
GaN (mp-804) <0 0 1> <0 0 1> 0.006 195.4
Mg (mp-153) <0 0 1> <0 0 1> 0.007 195.4
GaN (mp-804) <1 1 0> <0 1 0> 0.007 229.1
AlN (mp-661) <1 1 1> <0 1 0> 0.007 229.1
AlN (mp-661) <1 0 0> <0 0 1> 0.007 325.6
LaAlO3 (mp-2920) <1 1 0> <1 0 1> 0.008 121.6
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.008 229.1
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.009 305.5
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.009 121.6
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.010 229.1
C (mp-48) <1 1 1> <0 1 0> 0.010 305.5
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.011 127.9
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.011 260.5
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.012 127.9
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.012 195.4
CsI (mp-614603) <1 1 0> <1 1 0> 0.014 255.9
CdTe (mp-406) <1 1 0> <1 0 1> 0.014 121.6
Cu (mp-30) <1 0 0> <0 1 0> 0.015 305.5
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.015 325.6
ZnO (mp-2133) <1 0 0> <0 0 1> 0.015 260.5
AlN (mp-661) <1 0 1> <0 0 1> 0.016 325.6
InSb (mp-20012) <1 1 0> <1 0 1> 0.016 121.6
ZnO (mp-2133) <1 1 1> <1 1 0> 0.017 127.9
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.018 205.3
CdS (mp-672) <1 1 0> <0 1 1> 0.018 100.4
MgF2 (mp-1249) <0 0 1> <0 1 1> 0.018 200.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
3 1 2 0 0 0
1 2 -0 0 0 0
2 -0 5 0 0 0
0 0 0 1 0 0
0 0 0 0 0 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
916.6 -782.4 -419.1 0 0 0
-782.4 1228 388.2 0 0 0
-419.1 388.2 413.8 0 0 0
0 0 0 1355.6 0 0
0 0 0 0 2311.6 0
0 0 0 0 0 5736.7
Shear Modulus GV
1 GPa
Bulk Modulus KV
2 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
1 GPa
Bulk Modulus KVRH
1 GPa
Elastic Anisotropy
5.33
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: P Br
Final Energy/Atom
-2.9643 eV
Corrected Energy
-47.4296 eV
-47.4296 eV = -47.4296 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 8052

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)