material

ScNiP

ID:

mp-10240

DOI:

10.17188/1186842


Tags: Scandium nickel phosphide (1/1/1)

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
-1.209 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
5.32 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
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]
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.000 185.6
NdGaO3 (mp-3196) <1 0 1> <0 1 1> 0.010 106.7
PbS (mp-21276) <1 1 1> <1 1 0> 0.010 313.2
GdScO3 (mp-5690) <1 1 1> <1 1 1> 0.017 286.6
CaF2 (mp-2741) <1 1 0> <1 1 1> 0.025 171.9
GaP (mp-2490) <1 1 0> <1 1 1> 0.030 171.9
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.040 236.8
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.047 185.6
Fe2O3 (mp-24972) <1 1 1> <0 1 1> 0.047 248.9
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.067 314.7
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.068 134.9
Al (mp-134) <1 1 1> <1 0 1> 0.085 254.1
KTaO3 (mp-3614) <1 1 1> <1 0 1> 0.091 254.1
BN (mp-984) <1 0 1> <1 0 1> 0.097 101.6
ZnO (mp-2133) <0 0 1> <1 0 1> 0.099 254.1
TbScO3 (mp-31119) <1 1 1> <1 1 1> 0.101 286.6
NdGaO3 (mp-3196) <0 1 0> <1 1 1> 0.101 171.9
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.107 132.6
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.108 118.4
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.115 224.8
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.118 304.9
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.131 260.5
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.136 254.1
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.139 265.1
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.140 224.8
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.142 47.4
WS2 (mp-224) <1 0 0> <1 1 1> 0.145 229.3
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.146 355.2
C (mp-48) <0 0 1> <0 1 1> 0.155 142.2
Al2O3 (mp-1143) <1 0 0> <0 1 1> 0.157 248.9
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.159 118.4
MgF2 (mp-1249) <0 0 1> <0 1 1> 0.169 177.8
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.171 254.1
MgF2 (mp-1249) <1 0 1> <0 1 1> 0.174 106.7
Mg (mp-153) <1 0 0> <1 0 0> 0.178 134.9
CsI (mp-614603) <1 1 1> <0 0 1> 0.178 213.1
AlN (mp-661) <1 0 0> <0 1 1> 0.179 142.2
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.181 254.1
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.182 307.9
InSb (mp-20012) <1 0 0> <0 1 1> 0.191 177.8
LiF (mp-1138) <1 0 0> <0 1 1> 0.200 248.9
Al (mp-134) <1 1 0> <0 1 0> 0.201 185.6
DyScO3 (mp-31120) <1 1 1> <1 1 1> 0.201 286.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.204 71.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.205 71.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.209 307.9
Mg (mp-153) <1 0 1> <1 0 1> 0.209 152.4
Te2W (mp-22693) <1 0 1> <1 0 1> 0.211 101.6
CdTe (mp-406) <1 0 0> <0 1 1> 0.211 177.8
MoS2 (mp-1434) <1 1 0> <0 1 0> 0.213 238.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
258 90 95 0 0 0
90 261 104 0 0 0
95 104 266 0 0 0
0 0 0 103 0 0
0 0 0 0 100 0
0 0 0 0 0 92
Compliance Tensor Sij (10-12Pa-1)
4.7 -1.1 -1.2 0 0 0
-1.1 4.8 -1.5 0 0 0
-1.2 -1.5 4.8 0 0 0
0 0 0 9.7 0 0
0 0 0 0 10 0
0 0 0 0 0 10.8
Shear Modulus GV
92 GPa
Bulk Modulus KV
152 GPa
Shear Modulus GR
91 GPa
Bulk Modulus KR
151 GPa
Shear Modulus GVRH
92 GPa
Bulk Modulus KVRH
152 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: P Sc_sv Ni_pv
Final Energy/Atom
-7.0461 eV
Corrected Energy
-84.5535 eV
-84.5535 eV = -84.5535 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 50990

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)