Tags: Dicarbidopentapraseodymium nonabromide

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
Formation Energy / Atom
-1.581 eV

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

Energy Above Hull / Atom
0.011 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.

4.73 g/cm3

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

Decomposes To
Pr5(CBr4)2 + C + PrBr3
Band Gap
1.533 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
P21/c [14]
-P 2ybc
Point Group
Crystal System

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


Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

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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.


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]
MgO (mp-1265) <1 1 0> <0 1 0> 104.5
PbS (mp-21276) <1 1 0> <0 1 0> 104.5
Ni (mp-23) <1 1 0> <0 1 0> 104.5
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 208.9
Up to 50 entries displayed.
minimal coincident interface area.


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.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures

Explanation of similarity distance measure: Documentation.
material # of elements distance
K3TiO4F3 (mp-6305) 4 0.4986
SrLi4NiO4 (mp-778288) 4 0.4894
Rb2BaNb2Se11 (mp-571293) 4 0.4136
Nb2Tl3CuSe12 (mp-570757) 4 0.4584
TeMo3Se7I6 (mp-645655) 4 0.4847
Tm7Cl15 (mp-680292) 2 0.4797
Dy2Te (mp-505682) 2 0.4760
Dy5Cl11 (mp-669497) 2 0.4800
TiAs2 (mp-672228) 2 0.4314
La2Br5 (mp-28571) 2 0.4806
K3Nb2Se11 (mp-28428) 3 0.3960
CaTaF7 (mp-558235) 3 0.3908
Ba2LaI7 (mp-772158) 3 0.3774
K3Ta2S11 (mp-558967) 3 0.3735
Ce5C2Cl9 (mp-657985) 3 0.3855
YTi3Se2ClO8 (mvc-1471) 5 0.5950
Hg6S4IBr2Cl (mp-23652) 5 0.5830
Na2Li8U11(WO22)2 (mp-565960) 5 0.6311
Ca5Si2HO9F (mp-695314) 5 0.6318
CsYSeCl2O3 (mp-555160) 5 0.6253
Pu (mp-542606) 1 0.9578
B (mp-632401) 1 0.7231
B (mp-541848) 1 0.4750
Rb (mp-640416) 1 0.8754
Si (mp-676011) 1 0.9000
RbH6C2S2NO4 (mp-24180) 6 0.7264
AgH8C4S3(OF)3 (mp-605808) 6 0.8123
Te2As2SI6(OF6)2 (mp-706456) 6 0.7868
KH6C2S2NO4 (mp-24179) 6 0.7374
H12PbC4S4(NO4)2 (mp-557822) 6 0.8220
RuH12C4S2N2Cl2O5 (mp-698381) 7 1.0021
K2Mo2H12C4N(OF3)3 (mp-744190) 7 0.8866
SnH21C7S4N(O3F)2 (mp-554187) 7 0.9648
CsCu3As8H24C8(IO2)4 (mp-605196) 7 0.8950
TaSi2PH18C6(NCl3)2 (mp-568259) 7 0.9796
NaCa3UH16C3SO25F (mp-707264) 8 1.2446
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.4425
FeP2H24C8S4NClO4 (mp-744839) 8 0.9773
CoP2H24C8S4NClO4 (mp-746679) 8 0.9312
GaCoPH18C9NCl2O3 (mp-605176) 8 0.9655
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
Final Energy/Atom
-5.1440 eV
Corrected Energy
-329.2135 eV
-329.2135 eV = -329.2135 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • 401152

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)