material

PaC

ID:

mp-567580

DOI:

10.17188/1273939

Warnings: [?]
  1. Large change in volume during relaxation.

Tags: High pressure experimental phase Protactinium carbide (1/1)

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
Non-magnetic
Formation Energy / Atom
-0.443 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
12.36 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
GaSb (mp-1156) <1 1 0> <1 1 0> 0.001 109.5
PbSe (mp-2201) <1 1 0> <1 1 0> 0.003 109.5
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.003 268.2
CdSe (mp-2691) <1 1 0> <1 1 0> 0.008 109.5
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.010 129.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.019 129.0
ZnO (mp-2133) <0 0 1> <1 1 1> 0.019 178.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.035 129.0
Ag (mp-124) <1 1 0> <1 1 0> 0.038 73.0
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.039 180.6
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.042 178.8
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.051 178.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.051 129.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.056 129.0
Cu (mp-30) <1 1 1> <1 0 0> 0.061 180.6
WS2 (mp-224) <1 0 1> <1 0 0> 0.064 232.3
SiC (mp-8062) <1 1 1> <1 1 1> 0.081 134.1
SiC (mp-8062) <1 1 0> <1 1 0> 0.082 109.5
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.083 182.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.093 206.5
GaN (mp-804) <1 0 1> <1 0 0> 0.094 283.9
C (mp-66) <1 1 0> <1 1 0> 0.096 36.5
C (mp-66) <1 0 0> <1 0 0> 0.099 25.8
SiC (mp-7631) <0 0 1> <1 1 1> 0.105 134.1
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.106 223.5
Mg (mp-153) <1 0 1> <1 0 0> 0.112 283.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.113 129.0
PbSe (mp-2201) <1 0 0> <1 1 1> 0.115 312.9
SiC (mp-11714) <0 0 1> <1 1 1> 0.117 134.1
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.121 109.5
Au (mp-81) <1 1 0> <1 1 0> 0.130 73.0
AlN (mp-661) <0 0 1> <1 1 1> 0.130 134.1
Al (mp-134) <1 0 0> <1 0 0> 0.134 129.0
GaTe (mp-542812) <1 0 1> <1 1 0> 0.136 292.0
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.142 109.5
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.144 206.5
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.157 51.6
GaSb (mp-1156) <1 0 0> <1 1 1> 0.164 312.9
InAs (mp-20305) <1 1 0> <1 1 0> 0.168 109.5
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.181 283.9
Ni (mp-23) <1 0 0> <1 0 0> 0.184 206.5
Cu (mp-30) <1 1 0> <1 1 0> 0.185 36.5
BN (mp-984) <0 0 1> <1 1 0> 0.188 109.5
Cu (mp-30) <1 0 0> <1 0 0> 0.191 25.8
AlN (mp-661) <1 1 0> <1 1 0> 0.196 109.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.205 232.3
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.209 180.6
CdSe (mp-2691) <1 0 0> <1 1 1> 0.212 312.9
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.235 129.0
BN (mp-984) <1 0 0> <1 0 0> 0.236 77.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
295 110 110 0 -0 0
110 295 110 0 0 -0
110 110 295 -0 0 0
0 0 -0 71 0 0
-0 0 0 0 71 0
0 -0 0 0 0 71
Compliance Tensor Sij (10-12Pa-1)
4.3 -1.2 -1.2 0 0 0
-1.2 4.3 -1.2 0 0 0
-1.2 -1.2 4.3 0 0 0
0 0 0 14.1 0 0
0 0 0 0 14.1 0
0 0 0 0 0 14.1
Shear Modulus GV
79 GPa
Bulk Modulus KV
172 GPa
Shear Modulus GR
78 GPa
Bulk Modulus KR
172 GPa
Shear Modulus GVRH
79 GPa
Bulk Modulus KVRH
172 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr4SO3 (mp-1079788) 0.0000 0.200 3
BaSr3O4 (mp-984729) 0.0000 0.044 3
ScH4Pd3 (mp-981386) 0.0000 0.035 3
Sr3CdO4 (mp-981103) 0.0000 0.019 3
SrCa3O4 (mp-978844) 0.0000 0.040 3
Mg6MnVO8 (mp-1031817) 0.0187 0.048 4
CaMg6CdO8 (mp-1031705) 0.0236 0.136 4
Mg6ZnCoO8 (mp-1032604) 0.0148 0.061 4
Mg6TiVO8 (mp-1031644) 0.0188 0.165 4
Mg6ZnCuO8 (mp-1032598) 0.0169 0.035 4
TiH (mp-1060435) 0.0000 0.046 2
USe (mp-911057) 0.0000 0.001 2
TcC (mp-1009876) 0.0000 0.649 2
TcC (mp-1009837) 0.0000 0.648 2
MgCd (mp-1039157) 0.0000 0.267 2
Sc (mp-1008681) 0.0000 0.720 1
Ca (mp-10683) 0.0000 0.419 1
C (mp-998866) 0.0000 2.754 1
Sb (mp-133) 0.0000 0.049 1
Na (mp-1093989) 0.0000 1.072 1
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: Pa C
Final Energy/Atom
-9.8139 eV
Corrected Energy
-19.6278 eV
-19.6278 eV = -19.6278 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 108177
  • 618623
Submitted by
User remarks:
  • High pressure experimental phase
  • Protactinium carbide (1/1)

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)