material

ScP

ID:

mp-2807

DOI:

10.17188/1202191


Tags: Scandium phosphide Scandium phosphide - B1(NP) Scandium phosphide - B1 (LP) Scandium phosphide (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
Unknown
Formation Energy / Atom
-1.495 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
3.36 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

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]
Mg (mp-153) <0 0 1> <1 1 1> 0.001 342.8
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.007 342.8
WS2 (mp-224) <0 0 1> <1 1 1> 0.007 342.8
InP (mp-20351) <1 0 0> <1 0 0> 0.013 141.3
ZnO (mp-2133) <0 0 1> <1 1 1> 0.014 195.9
BN (mp-984) <0 0 1> <1 1 1> 0.015 49.0
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.020 195.9
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.021 159.9
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.022 254.4
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.022 226.2
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.022 195.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.022 113.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.052 254.4
SiC (mp-11714) <1 0 0> <1 1 0> 0.059 279.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.064 195.9
Al (mp-134) <1 1 1> <1 1 1> 0.065 195.9
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.067 254.4
SiC (mp-11714) <0 0 1> <1 0 0> 0.079 197.9
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.097 56.5
ZnO (mp-2133) <1 1 0> <1 1 0> 0.104 119.9
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.125 319.8
InAs (mp-20305) <1 1 1> <1 1 1> 0.126 195.9
InAs (mp-20305) <1 1 0> <1 1 0> 0.130 159.9
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.139 113.1
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.145 311.0
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.147 195.9
TiO2 (mp-390) <1 0 0> <1 1 1> 0.147 146.9
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.151 159.9
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.155 226.2
Ni (mp-23) <1 1 1> <1 1 1> 0.166 146.9
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.168 195.9
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.170 311.0
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.173 159.9
Au (mp-81) <1 0 0> <1 0 0> 0.173 141.3
C (mp-66) <1 1 1> <1 1 1> 0.193 195.9
TePb (mp-19717) <1 1 0> <1 1 0> 0.193 119.9
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.194 311.0
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.196 279.9
CdS (mp-672) <0 0 1> <1 1 1> 0.196 195.9
C (mp-66) <1 1 0> <1 1 0> 0.198 159.9
C (mp-66) <1 0 0> <1 0 0> 0.215 113.1
SiC (mp-8062) <1 1 0> <1 1 0> 0.216 80.0
Mg (mp-153) <1 0 0> <1 0 0> 0.218 84.8
C (mp-48) <1 0 0> <1 0 0> 0.219 254.4
SiC (mp-7631) <1 1 0> <1 1 0> 0.220 80.0
SiC (mp-11714) <1 1 0> <1 1 0> 0.225 159.9
BN (mp-984) <1 0 1> <1 0 0> 0.234 367.5
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.252 40.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.258 254.4
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.272 254.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
217 38 38 0 0 0
38 217 38 0 0 0
38 38 217 0 0 0
0 0 0 49 0 0
0 0 0 0 49 0
0 0 0 0 0 49
Compliance Tensor Sij (10-12Pa-1)
4.9 -0.7 -0.7 0 0 0
-0.7 4.9 -0.7 0 0 0
-0.7 -0.7 4.9 0 0 0
0 0 0 20.3 0 0
0 0 0 0 20.3 0
0 0 0 0 0 20.3
Shear Modulus GV
65 GPa
Bulk Modulus KV
98 GPa
Shear Modulus GR
60 GPa
Bulk Modulus KR
98 GPa
Shear Modulus GVRH
63 GPa
Bulk Modulus KVRH
98 GPa
Elastic Anisotropy
0.43
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: P Sc_sv
Final Energy/Atom
-7.3629 eV
Corrected Energy
-14.7258 eV
-14.7258 eV = -14.7258 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105584
  • 180831
  • 77798
  • 157503

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)