material

V2PC

ID:

mp-8044

DOI:

10.17188/1307909


Tags: High pressure experimental phase Niobium phosphide carbide (2/1/1) Vanadium phosphide carbide (2/1/1) Tantalum phosphide carbide (2/1/1) Vanadium carbide phosphide (2/1/1)

Material Details

Final Magnetic Moment
0.023 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
NM
Formation Energy / Atom
-0.687 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
5.39 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 29284 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]
GaAs (mp-2534) <1 1 1> <0 0 1> 0.000 57.3
Si (mp-149) <1 1 1> <0 0 1> 0.000 155.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.001 106.4
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.001 155.5
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.006 204.6
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.008 57.3
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.008 163.7
BN (mp-984) <1 0 1> <0 0 1> 0.009 221.0
C (mp-66) <1 1 1> <0 0 1> 0.012 155.5
Ge (mp-32) <1 1 1> <0 0 1> 0.014 57.3
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.017 137.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.020 155.5
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.021 114.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.022 32.7
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.024 204.6
CsI (mp-614603) <1 1 1> <0 0 1> 0.026 106.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.027 106.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.028 106.4
BN (mp-984) <1 0 0> <0 0 1> 0.040 155.5
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.041 163.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.051 155.5
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.055 163.7
CdS (mp-672) <0 0 1> <0 0 1> 0.058 106.4
TiO2 (mp-390) <1 0 1> <0 0 1> 0.071 278.3
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.079 204.6
Mg (mp-153) <0 0 1> <0 0 1> 0.086 106.4
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.088 229.2
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.091 167.5
GaN (mp-804) <0 0 1> <0 0 1> 0.094 106.4
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.095 171.9
Si (mp-149) <1 1 0> <1 0 0> 0.100 167.5
InP (mp-20351) <1 0 0> <0 0 1> 0.118 286.5
LiF (mp-1138) <1 1 1> <0 0 1> 0.124 204.6
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.128 229.2
ZnO (mp-2133) <1 0 0> <0 0 1> 0.131 155.5
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.131 106.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.145 8.2
TiO2 (mp-390) <1 1 1> <0 0 1> 0.147 270.1
GaP (mp-2490) <1 1 1> <0 0 1> 0.149 155.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.159 8.2
TePb (mp-19717) <1 1 1> <0 0 1> 0.166 73.7
SiC (mp-11714) <1 1 0> <0 0 1> 0.169 163.7
SiC (mp-7631) <1 1 0> <0 0 1> 0.183 81.8
NaCl (mp-22862) <1 1 0> <0 0 1> 0.187 229.2
CdSe (mp-2691) <1 1 0> <0 0 1> 0.189 163.7
SiC (mp-8062) <1 1 1> <0 0 1> 0.190 32.7
Ni (mp-23) <1 1 0> <0 0 1> 0.195 261.9
GaSb (mp-1156) <1 1 0> <0 0 1> 0.196 163.7
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.201 106.4
TiO2 (mp-390) <0 0 1> <1 1 0> 0.202 58.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
379 119 165 0 0 0
119 379 165 0 0 0
165 165 392 0 0 0
0 0 0 206 0 0
0 0 0 0 206 0
0 0 0 0 0 130
Compliance Tensor Sij (10-12Pa-1)
3.3 -0.5 -1.2 0 0 0
-0.5 3.3 -1.2 0 0 0
-1.2 -1.2 3.5 0 0 0
0 0 0 4.9 0 0
0 0 0 0 4.9 0
0 0 0 0 0 7.7
Shear Modulus GV
155 GPa
Bulk Modulus KV
228 GPa
Shear Modulus GR
144 GPa
Bulk Modulus KR
227 GPa
Shear Modulus GVRH
149 GPa
Bulk Modulus KVRH
227 GPa
Elastic Anisotropy
0.40
Poisson's Ratio
0.23

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaMnO2 (mp-971647) 0.0327 0.108 3
Nb2PC (mp-9987) 0.0679 0.000 3
Ti2CS (mp-3732) 0.0530 0.000 3
NaNiO2 (mp-971634) 0.0425 0.027 3
Hf2CS (mp-13137) 0.0792 0.000 3
Na3Mn2SbO6 (mp-985626) 0.5995 0.361 4
Na3Ni2SbO6 (mp-971678) 0.5061 0.000 4
Na2Li(NiO2)3 (mp-773956) 0.5898 0.031 4
Na3Co2SbO6 (mp-561940) 0.5956 0.015 4
Na3Co2SbO6 (mp-19087) 0.5447 0.000 4
Bi8Se7 (mp-680214) 0.4814 0.009 2
MoC (mp-567925) 0.4910 0.214 2
TlS (mp-998912) 0.4508 0.062 2
TiS (mp-557762) 0.4384 0.139 2
NbN (mp-15799) 0.4705 0.206 2
Na6MnNi3(SbO6)2 (mp-1094109) 0.5392 0.139 5
Na (mp-999501) 0.5276 0.114 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: V_pv P C
Final Energy/Atom
-8.8883 eV
Corrected Energy
-71.1067 eV
-71.1067 eV = -71.1067 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 181101
  • 181096
  • 29284
  • 181098
  • 181099
  • 181097
  • 181100
Submitted by
User remarks:
  • High pressure experimental phase
  • Tantalum phosphide carbide (2/1/1)

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)