material

Ca(NiP)2

ID:

mp-4064

DOI:

10.17188/1207811


Tags: Calcium nickel phosphide (1/2/2) Calcium dinickel phosphide

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
-0.856 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
5.09 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.000 76.5
InAs (mp-20305) <1 0 0> <0 0 1> 0.001 76.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.004 76.5
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.006 198.9
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.010 61.2
CaF2 (mp-2741) <1 1 1> <1 0 1> 0.012 158.8
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.013 137.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.016 168.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.016 168.3
Ni (mp-23) <1 0 0> <0 0 1> 0.016 61.2
Ag (mp-124) <1 0 0> <0 0 1> 0.018 137.7
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.021 30.6
GaP (mp-2490) <1 1 0> <0 0 1> 0.023 214.2
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.029 137.7
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.034 214.2
Ag (mp-124) <1 1 1> <1 0 1> 0.034 119.1
GaP (mp-2490) <1 1 1> <1 0 1> 0.039 158.8
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.040 270.0
CdSe (mp-2691) <1 0 0> <0 0 1> 0.048 76.5
CsI (mp-614603) <1 0 0> <0 0 1> 0.049 61.2
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.050 51.8
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.051 275.5
Mg (mp-153) <0 0 1> <0 0 1> 0.052 168.3
GaP (mp-2490) <1 0 0> <0 0 1> 0.053 30.6
WS2 (mp-224) <1 0 1> <1 1 1> 0.068 324.0
Au (mp-81) <1 0 0> <0 0 1> 0.068 137.7
GaSb (mp-1156) <1 0 0> <0 0 1> 0.072 76.5
TePb (mp-19717) <1 1 0> <1 0 0> 0.076 183.1
GaN (mp-804) <1 1 1> <1 1 1> 0.079 216.0
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.083 214.2
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.086 198.4
GaN (mp-804) <1 0 0> <0 0 1> 0.087 168.3
LiF (mp-1138) <1 1 0> <0 0 1> 0.091 260.2
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.099 30.6
Au (mp-81) <1 1 1> <1 0 1> 0.100 119.1
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.105 277.8
PbSe (mp-2201) <1 0 0> <0 0 1> 0.109 76.5
WS2 (mp-224) <1 1 0> <1 1 0> 0.118 155.4
Si (mp-149) <1 1 0> <0 0 1> 0.122 214.2
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.124 290.8
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.129 214.2
BN (mp-984) <1 0 1> <0 0 1> 0.134 198.9
Cu (mp-30) <1 1 0> <1 0 1> 0.135 238.1
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.138 258.9
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.139 277.8
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.141 109.9
SiC (mp-11714) <1 0 0> <1 0 1> 0.143 158.8
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.158 153.0
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.161 275.5
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.165 30.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
224 45 70 -0 0 0
45 224 70 -0 0 0
70 70 212 0 0 -0
-0 -0 0 85 -0 0
0 0 0 -0 85 -0
0 0 -0 0 -0 50
Compliance Tensor Sij (10-12Pa-1)
5 -0.5 -1.5 0 0 0
-0.5 5 -1.5 0 0 0
-1.5 -1.5 5.7 0 0 0
0 0 0 11.7 0 0
0 0 0 0 11.7 0
0 0 0 0 0 19.9
Shear Modulus GV
76 GPa
Bulk Modulus KV
114 GPa
Shear Modulus GR
72 GPa
Bulk Modulus KR
114 GPa
Shear Modulus GVRH
74 GPa
Bulk Modulus KVRH
114 GPa
Elastic Anisotropy
0.24
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: P Ca_sv Ni_pv
Final Energy/Atom
-5.7285 eV
Corrected Energy
-28.6425 eV
-28.6425 eV = -28.6425 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 10461
  • 619454

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)