material

Ca(CoP)2

ID:

mp-3210

DOI:

10.17188/1206105


Tags: High pressure experimental phase Calcium cobalt phosphide (1/2/2) Calcium dicobalt phosphide

Material Details

Final Magnetic Moment
1.048 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-0.849 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
5.14 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
We have not yet calculated a detailed bandstructure for this material

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]
LiF (mp-1138) <1 0 0> <0 0 1> 0.000 133.4
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.000 133.4
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.001 271.4
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.002 156.6
DyScO3 (mp-31120) <0 1 0> <1 1 1> 0.006 217.1
Ge (mp-32) <1 0 0> <0 0 1> 0.012 133.4
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.021 208.9
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.024 311.3
SiC (mp-7631) <1 0 1> <0 0 1> 0.028 237.2
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.032 52.2
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.033 156.6
Cu (mp-30) <1 0 0> <0 0 1> 0.037 118.6
Te2W (mp-22693) <1 0 0> <1 0 0> 0.037 295.4
TbScO3 (mp-31119) <0 1 0> <1 1 1> 0.042 217.1
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.044 29.6
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.047 110.8
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.048 311.3
Si (mp-149) <1 0 0> <0 0 1> 0.049 29.6
GaAs (mp-2534) <1 0 0> <0 0 1> 0.050 133.4
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.050 156.6
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.060 110.8
AlN (mp-661) <0 0 1> <1 1 1> 0.063 162.8
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.063 281.7
LaF3 (mp-905) <1 0 1> <1 1 0> 0.064 208.9
BN (mp-984) <0 0 1> <1 1 0> 0.069 104.4
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.072 192.7
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.079 198.9
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.082 159.1
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.085 133.4
GaSe (mp-1943) <1 0 1> <1 0 1> 0.085 278.5
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.093 252.0
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.094 104.4
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.097 221.5
LaAlO3 (mp-2920) <1 0 0> <1 1 1> 0.101 217.1
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.102 148.2
Mg (mp-153) <1 1 1> <1 1 0> 0.103 208.9
YAlO3 (mp-3792) <0 1 0> <1 1 1> 0.112 271.4
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.115 192.7
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.126 252.0
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.128 237.2
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.135 198.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.141 118.6
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.146 278.5
Al (mp-134) <1 1 0> <0 0 1> 0.153 252.0
TiO2 (mp-390) <1 1 1> <1 1 1> 0.155 54.3
TiO2 (mp-390) <1 0 1> <1 0 1> 0.159 39.8
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.162 110.8
TiO2 (mp-390) <1 1 0> <1 1 0> 0.163 52.2
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.170 296.5
TiO2 (mp-390) <1 0 0> <1 0 0> 0.173 36.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
243 50 57 0 0 0
50 243 57 0 0 0
57 57 129 0 0 0
0 0 0 91 0 0
0 0 0 0 91 0
0 0 0 0 0 79
Compliance Tensor Sij (10-12Pa-1)
4.7 -0.5 -1.8 0 0 0
-0.5 4.7 -1.8 0 0 0
-1.8 -1.8 9.4 0 0 0
0 0 0 10.9 0 0
0 0 0 0 10.9 0
0 0 0 0 0 12.6
Shear Modulus GV
83 GPa
Bulk Modulus KV
105 GPa
Shear Modulus GR
77 GPa
Bulk Modulus KR
97 GPa
Shear Modulus GVRH
80 GPa
Bulk Modulus KVRH
101 GPa
Elastic Anisotropy
0.44
Poisson's Ratio
0.19

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K2LiInAs2 (mp-505431) 0.7220 0.000 4
La3Cu4(P2O)2 (mp-6309) 0.5299 0.000 4
ThZn4 (mp-536) 0.2173 0.000 2
SrGa4 (mp-1827) 0.2118 0.000 2
EuGa4 (mp-21884) 0.2206 0.000 2
BaAl4 (mp-1903) 0.1716 0.000 2
BaIn4 (mp-22687) 0.2158 0.000 2
Sm(CoP)2 (mp-573563) 0.0497 0.000 3
Ce(NiAs)2 (mp-21006) 0.0340 0.016 3
Yb(CoSi)2 (mp-5326) 0.0807 0.000 3
Ce(CoSi)2 (mp-3437) 0.0227 0.000 3
Gd(CoSi)2 (mp-542985) 0.0780 0.000 3
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: P Ca_sv Co
Final Energy/Atom
-6.2596 eV
Corrected Energy
-31.2980 eV
-31.2980 eV = -31.2980 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 10462
  • 619210
  • 85890
  • 85892
  • 85891
Submitted by
User remarks:
  • High pressure experimental phase
  • Calcium dicobalt phosphide

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)